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MMsINC code: MMs00097087

Type: Tautomer
Formula: C₁₅H₁₂N₂O₃

SMILES:

O1c2cc(ccc2OC1)C(=O)\C=C/Nc1ncccc1

InChI:

InChI=1/C15H12N2O3/c18-12(6-8-17-15-3-1-2-7-16-15)11-4-5-13-14(9-11)20-10-19-13/h1-9H,10H2,(H,16,17)/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6981 kcal/mol

Physical Properties
Molecular Weight: 268.272 g/mol	logS: -2.56138	SlogP: 2.6188	Reactive groups: 1

Topological Properties
Globularity: 0.00501793	Sterimol/B1: 2.55339	Sterimol/B2: 2.58695	Sterimol/B3: 3.3852
Sterimol/B4: 4.80313	Sterimol/L: 17.546

Surface and Volume Properties
Accessible surface: 488.372	Positive charged surface: 292.656	Negative charged surface: 195.716	Volume: 246.75
Hydrophobic surface: 373.617	Hydrophilic surface: 114.755

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:

MMs00097086
ASINEX-ZINC00240615