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MMsINC code: MMs00672325

Type: Ionized
Formula: C₂₀H₁₄N₃O₄-

SMILES:

O=C(Nc1ccc(cc1)C(=O)Nc1ncccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H15N3O4/c24-18(23-17-7-3-4-12-21-17)13-8-10-14(11-9-13)22-19(25)15-5-1-2-6-16(15)20(26)27/h1-12H,(H,22,25)(H,26,27)(H,21,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7154 kcal/mol

Physical Properties
Molecular Weight: 360.349 g/mol	logS: -4.60783	SlogP: 1.9497	Reactive groups: 0

Topological Properties
Globularity: 0.00895675	Sterimol/B1: 2.52395	Sterimol/B2: 2.97879	Sterimol/B3: 3.3363
Sterimol/B4: 5.91404	Sterimol/L: 20.7591

Surface and Volume Properties
Accessible surface: 607.227	Positive charged surface: 322.101	Negative charged surface: 285.126	Volume: 330.5
Hydrophobic surface: 446.739	Hydrophilic surface: 160.488

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00672324
CHEMBRIDGE-ZINC01150384