Topological index is a numerical value associated with a chemical constitution for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. In this work, some new indices based on neighborhood degree sum of nodes are proposed. To make the computation of the novel indices convenient, an algorithm is designed. Quantitative structure property relationship (QSPR) study is a good statistical method for investigating drug activity or binding mode for different receptors. QSPR analysis of the newly introduced indices is studied here which reveals their predicting power. A comparative study of the novel indices with some well-known and mostly used indices in structure-property modelling and isomer discrimination is performed. Some mathematical properties of these indices are also discussed here.

The F-index of a graph is defined as the sum of cubes of the vertex degrees of the graph.This was introduced in 1972, in the same paper where the first and second Zagreb indices were introduced to study the structure-dependency of total π-electron energy. But this topological index was not further studied till then. Very recently, Furtula and Gutman [B. Furtula, I. Gutman, A forgotten topological index, J. Math. Chem., 53(4)(2015) 1184-1190.] reinvestigated the index and named it "forgotten topological index" or "F-index". In that paper, they present some basic properties of this index and showed that this index can enhance the physico-chemical applicability of Zagreb index.Here, we study the behavior of this index under several graph operations and apply our results to find the F-index of different chemically interesting molecular graphs and nano-structures.

The F-index of a graph is defined as the sum of cubes of the vertex degrees of the graph. In this paper, we introduce a new invariant which is named as F-coindex. Here, we study basic mathematical properties and the behavior of the newly introduced F-coindex under several graph operations such as union, join, Cartesian product, composition, tensor product, strong product, corona product, disjunction, symmetric difference of graphs and hence apply our results to find the F-coindex of different chemically interesting molecular graphs and nano-structures.

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The properties and activities of chemicals are strongly related to their molecular structures. Topological indices defined on these molecular structures are capable to predict those properties and activities. In this article, a new topological index named as neighborhood Zagreb index ( M N ) is presented. Here the chemical importance of the M N index is investigated and it is shown that the newly introduced index is useful in predicting physico-chemical properties with high accuracy compared to some well-established and often used indices. The isomer-discrimination ability of M N is also examined. To demonstrate how the computational formula of the novel index for chemical compounds is simple and convenient, the chemical structures of favipiravir and hydroxychloroquine are used. In addition, some explicit results for this index of different product graphs such as Cartesian, tensor and wreath product are derived. Some of these results are applied to obtain the M N index of some special structures.