© 2020, Springer Science+Business Media, LLC, part of Springer Nature.The article highlights insights into biological activity using computational methods in products of 1,3,5-triazine-2,4-diamine with 1H-indole-2,3-dione (isatin)/(2E)-13-diphenylprop-2-en-1-one (chalcone)/10H-acridin-9-one (acridone). Biological activity is carried out using the method of electron density, 6-311++G(d,p) for molecular and electronic characteristics. Frontier molecular orbitals provide quantum mechanical descriptors to determine electronic properties. Studies show reduced energy gap with high kinetic stability and the index of electrophilicity is a consequence of delocalized sites of 1,3,5-triazine-2,4-diamine and nucleophilic sites are responsible for biological activity. Enhancement in electrophilicity index of products confirms electron acceptor between the reactants. The structural and molecular docking with different proteins shows that the product molecules are good drugs for the corresponding activity. [Figure not available: see fulltext.].