Abstract. In this work, we investigated electronic parameters that are of importance for demonstrating mutagenic activity by organic compounds. The series investigated includes 40 compounds possessing mutagenic properties. The molecules have been partitioned into two classes of active (20 molecules) and inactive compounds (20 molecules). Preliminary calculations of the electronic and geometric parameters have been carried out in order to form the so-called electron-topological matrices of contiguity (ETMC) for every compound from the series given. Each matrix represents a real molecule , by using data on 3D topology and electronic parameters if its atoms and bonds as its elements. As a result of the matrices comparison, a molecular fragment responsible for the activity in view has been found as a common submatrix in all ETMC of active compounds and called "the activity feature". A submatrix for the molecular fragment representing the feature of inactivity, has been revealed, too. The properties of the features have been studied and used as a set of rules for the activity in view prediction in the series of new compounds. In conclusion, we gave a few examples showing that sub-matrices consisting of the electronic and topological parameters are responsible for the mutagenic activity and inactivity.

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