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MMsINC code: MMs00773915

Type: Ionized
Formula: C₁₄H₁₁N₂O₃-

SMILES:

O=C(Nc1ccccc1C(=O)[O-])c1cc(N)ccc1

InChI:

InChI=1/C14H12N2O3/c15-10-5-3-4-9(8-10)13(17)16-12-7-2-1-6-11(12)14(18)19/h1-8H,15H2,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4433 kcal/mol

Physical Properties
Molecular Weight: 255.253 g/mol	logS: -3.3056	SlogP: 0.8846	Reactive groups: 0

Topological Properties
Globularity: 0.0109199	Sterimol/B1: 2.43518	Sterimol/B2: 2.56807	Sterimol/B3: 3.54257
Sterimol/B4: 5.68372	Sterimol/L: 14.8705

Surface and Volume Properties
Accessible surface: 460.813	Positive charged surface: 245.906	Negative charged surface: 214.906	Volume: 235.375
Hydrophobic surface: 292.456	Hydrophilic surface: 168.357

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs00773914
CHEMBRIDGE-ZINC04638849