MMsINC Database Search


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MMsINC code: MMs03541737

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

o1cc(nc1\N=C\c1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H12N2O/c1-3-7-13(8-4-1)11-17-16-18-15(12-19-16)14-9-5-2-6-10-14/h1-12H/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7934 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -5.12107	SlogP: 4.0922	Reactive groups: 0

Topological Properties
Globularity: 2.2584e-07	Sterimol/B1: 2.09945	Sterimol/B2: 2.10043	Sterimol/B3: 3.49582
Sterimol/B4: 4.85421	Sterimol/L: 17.515

Surface and Volume Properties
Accessible surface: 502.687	Positive charged surface: 268.642	Negative charged surface: 234.045	Volume: 250.25
Hydrophobic surface: 443.902	Hydrophilic surface: 58.785

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.