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MMsINC code: MMs01809115

Type: Tautomer
Formula: C₁₅H₁₂N₂O₃

SMILES:

O=C(CC(=O)C(=O)Nc1ncccc1)c1ccccc1

InChI:

InChI=1/C15H12N2O3/c18-12(11-6-2-1-3-7-11)10-13(19)15(20)17-14-8-4-5-9-16-14/h1-9H,10H2,(H,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8614 kcal/mol

Physical Properties
Molecular Weight: 268.272 g/mol	logS: -2.95261	SlogP: 1.8622	Reactive groups: 0

Topological Properties
Globularity: 0.00272876	Sterimol/B1: 2.26385	Sterimol/B2: 2.48564	Sterimol/B3: 3.45842
Sterimol/B4: 4.60873	Sterimol/L: 17.3948

Surface and Volume Properties
Accessible surface: 507.517	Positive charged surface: 297.159	Negative charged surface: 210.358	Volume: 251
Hydrophobic surface: 378.229	Hydrophilic surface: 129.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01809114
IBS-ZINC02227601