MMsINC Database Search


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MMsINC code: MMs00834803

Type: Ionized
Formula: C₁₂H₈N₃O₃-

SMILES:

O=C(Nc1ccccc1)c1nccnc1C(=O)[O-]

InChI:

InChI=1/C12H9N3O3/c16-11(15-8-4-2-1-3-5-8)9-10(12(17)18)14-7-6-13-9/h1-7H,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1427 kcal/mol

Physical Properties
Molecular Weight: 242.214 g/mol	logS: -1.37428	SlogP: 0.0924	Reactive groups: 0

Topological Properties
Globularity: 0.0180778	Sterimol/B1: 2.39596	Sterimol/B2: 3.3619	Sterimol/B3: 3.56316
Sterimol/B4: 4.79471	Sterimol/L: 14.4106

Surface and Volume Properties
Accessible surface: 430.195	Positive charged surface: 240.2	Negative charged surface: 189.995	Volume: 212.25
Hydrophobic surface: 290.043	Hydrophilic surface: 140.152

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:

MMs00834802
CHEMDIV-ZINC00147572