Molecular properties and bio-activity score of 2-(2-methyl-4-oxoquinazolin-3(4h)-yl)-n'-[(e)-(substitutedphenyl) methylidene] acetohydrazide

Abstract

The molecular properties and the bio-activity score of 2-(2-methyl-4-oxoquinazolin-3(4H)-yl)-N'-[(E)-(substitutedphenyl)methylidene]acetohydrazidewere calculated by usingmolinspiration software. These compounds have miLogP values in the region of<5indicating that they have moderately permeability through cell membranes. TPSA between 76.36 to 122.18 (far below 160) and a molecular mass of less than <500. The number of violations is 0 and rotb<6, the total number of hydrogen bond donors is <5 (The sum of OHs and NHs), and the total number of hydrogen bond acceptors is <9 (The sum of Os and Ns). These findings revealed that the compounds can easily bind to receptors, and they were used to calculate the bioactivity score. The bioactivity score of GPCR ligands (This score between -5.0 to 0.0 the complex is moderately active), ion channel modulators, nuclear receptor ligands, and inhibitor bioactivity towards kinase, protease, and enzymes, on the other hand, demonstrated and molinspiration galaxy 3D structure generator that the compounds have a moderate score for all receptors.