MMsINC Database Search


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MMsINC code: MMs00493530

Type: Ionized
Formula: C₁₈H₉N₂O₄-

SMILES:

O=C1N(C(=O)c2c1cc(cc2)C(=O)[O-])c1c2ncccc2ccc1

InChI:

InChI=1/C18H10N2O4/c21-16-12-7-6-11(18(23)24)9-13(12)17(22)20(16)14-5-1-3-10-4-2-8-19-15(10)14/h1-9H,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8615 kcal/mol

Physical Properties
Molecular Weight: 317.28 g/mol	logS: -4.57698	SlogP: 1.3989	Reactive groups: 0

Topological Properties
Globularity: 0.0249675	Sterimol/B1: 2.52611	Sterimol/B2: 2.56855	Sterimol/B3: 3.24304
Sterimol/B4: 7.35431	Sterimol/L: 16.0503

Surface and Volume Properties
Accessible surface: 508.595	Positive charged surface: 248.664	Negative charged surface: 254.427	Volume: 276.5
Hydrophobic surface: 341.813	Hydrophilic surface: 166.782

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:

MMs00493529
CHEMBLOCK-ZINC00068804