Computational Study of Structure-Property Relationships for 1,2,4-Oxadiazole-5-Amine Derivatives

摘要

Molecular geometry, electronic structure, effect of the substitution and structure physical-chemical property relationship for 1,2,4-oxadiazol-5-amine derivatives, have been studied by molecular mechanics, RM1, Ab initio, DFT and QSAR method. In the present work, the calculated values, namely net charges, MESP contours/surfaces has also been drawn to explain the electronic activity of 1,2,4-oxadiazol-5-amine, bond lengths, dipole moments, electron-affinities, heats of formation, drug-likeness and QSAR properties, are reported and discussed in terms of the biological activity of 1,2,4-oxadiazol-5-amine derivatives.