MMsINC Database Search


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MMsINC code: MMs00071438

Type: Ionized
Formula: C₁₉H₁₁N₂O₄-

SMILES:

O=C1N(C(=O)c2c1c(nc1c2cccc1)C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H12N2O4/c1-10-15-16(13-4-2-3-5-14(13)20-10)18(23)21(17(15)22)12-8-6-11(7-9-12)19(24)25/h2-9H,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.321 kcal/mol

Physical Properties
Molecular Weight: 331.307 g/mol	logS: -4.89037	SlogP: 1.70732	Reactive groups: 0

Topological Properties
Globularity: 0.00295064	Sterimol/B1: 1.9732	Sterimol/B2: 2.37828	Sterimol/B3: 2.37913
Sterimol/B4: 8.62878	Sterimol/L: 17.0165

Surface and Volume Properties
Accessible surface: 531.356	Positive charged surface: 260.319	Negative charged surface: 265.842	Volume: 295.25
Hydrophobic surface: 371.079	Hydrophilic surface: 160.277

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00071437
ASINEX-ZINC00082310