Determination of the corresponding bond dissociation enthalpy, ionization potential and proton affinity, dipole moment values, highest occupied molecular orbital eigenvalues, and spin density along with the bioactivity score is central to the antioxidant activity evaluation in this paper. Molecular geometries were optimized with DFT using B3LYP and UB3LYP for parent, ionic, and radical species and 6-311+G(d,p) basis set. Bioactivity, drug likeness, and drug scores were calculated using freely available cheminformatics programs for data visualization and analysis. Overall, the values revealed two structures as promising molecules because of good reaction enthalpies (ΔHr). Lipinski rules were fully satisfied for all molecules.