MMsINC Database Search


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MMsINC code: MMs02230680

Type: Ionized
Formula: C₉H₅N₂O₃-

SMILES:

Oc1c2c(nccc2)cnc1C(=O)[O-]

InChI:

InChI=1/C9H6N2O3/c12-8-5-2-1-3-10-6(5)4-11-7(8)9(13)14/h1-4,12H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8629 kcal/mol

Physical Properties
Molecular Weight: 189.15 g/mol	logS: -0.7361	SlogP: -0.3011	Reactive groups: 0

Topological Properties
Globularity: 1.16777e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09798	Sterimol/B3: 2.91582
Sterimol/B4: 5.43572	Sterimol/L: 11.658

Surface and Volume Properties
Accessible surface: 338.089	Positive charged surface: 189.61	Negative charged surface: 143.483	Volume: 156.875
Hydrophobic surface: 189.805	Hydrophilic surface: 148.284

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02230679
NCID-ZINC01570308