MMsINC Database Search


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MMsINC code: MMs00270694

Type: Ionized
Formula: C₉H₇N₂O₂-

SMILES:

O=C([O-])c1nc2c(n1C)cccc2

InChI:

InChI=1/C9H8N2O2/c1-11-7-5-3-2-4-6(7)10-8(11)9(12)13/h2-5H,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.489 kcal/mol

Physical Properties
Molecular Weight: 175.167 g/mol	logS: -1.76026	SlogP: 0.296	Reactive groups: 0

Topological Properties
Globularity: 0.0148333	Sterimol/B1: 2.36113	Sterimol/B2: 2.38853	Sterimol/B3: 2.39047
Sterimol/B4: 5.93769	Sterimol/L: 11.1165

Surface and Volume Properties
Accessible surface: 342.575	Positive charged surface: 175.614	Negative charged surface: 166.962	Volume: 160.875
Hydrophobic surface: 233.956	Hydrophilic surface: 108.619

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00270693
ASINEX-ZINC02385171