MMsINC Database Search


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MMsINC code: MMs02938561

Type: Ionized
Formula: C₁₄H₁₁N₂O₃-

SMILES:

O=C(Nc1ccccc1-c1ccccc1N)C(=O)[O-]

InChI:

InChI=1/C14H12N2O3/c15-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16-13(17)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)=93.6499 kcal/mol

Physical Properties
Molecular Weight: 255.253 g/mol	logS: -3.99052	SlogP: 0.6242	Reactive groups: 0

Topological Properties
Globularity: 0.233362	Sterimol/B1: 2.44195	Sterimol/B2: 4.83926	Sterimol/B3: 5.83447
Sterimol/B4: 7.1451	Sterimol/L: 11.9441

Surface and Volume Properties
Accessible surface: 457.564	Positive charged surface: 237.751	Negative charged surface: 219.263	Volume: 237.25
Hydrophobic surface: 280.96	Hydrophilic surface: 176.604

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:

MMs02938560
PUBCHEM-ZINC02851443