The molecular conformational structure studies and various spectral properties (FT-Raman, FT-IR, and NMR) have been performed by quantum mechanical computation for 5-nitropyridine-2-hydrazino-3-carbonitrile-6-methyl-4-(methoxymethyl) (molecule 2). The charge transfers occurring within the molecule 2 have been investigated using NBO (natural bonding orbital) analysis. MEP (molecular electrostatic potential) map analysis has been utilized for predicting the electrophilic and nucleophilic site in molecule 2. The frontier molecular orbital energies, thermodynamic parameters, APT, NBO and Mulliken charges have also been evaluated using HSEH1PBE and B3LYP levels of DFT method with 6-311++G(d,p) basis set. Finally, molecular docking (MD) study has been carried out with the help of AutoDock computational program. (C) 2020 Elsevier B.V. All rights reserved.