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MMsINC code: MMs01809117

Type: Tautomer
Formula: C₁₅H₁₂N₂O₃

SMILES:

O=C(\C=C(\O)/c1ccccc1)C(=O)Nc1ncccc1

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/h1-10,18H,(H,16,17,20)/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4101 kcal/mol

Physical Properties
Molecular Weight: 268.272 g/mol	logS: -2.91924	SlogP: 2.1883	Reactive groups: 1

Topological Properties
Globularity: 0.0394616	Sterimol/B1: 2.45313	Sterimol/B2: 3.25852	Sterimol/B3: 3.28733
Sterimol/B4: 7.04426	Sterimol/L: 15.3785

Surface and Volume Properties
Accessible surface: 491.712	Positive charged surface: 299.141	Negative charged surface: 192.571	Volume: 247
Hydrophobic surface: 372.855	Hydrophilic surface: 118.857

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs01809114
IBS-ZINC02227601