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MMsINC code: MMs02326714

Type: Ionized
Formula: C₉H₇N₂O₂-

SMILES:

O=C([O-])c1c2cc(N)ccc2[nH]c1

InChI:

InChI=1/C9H8N2O2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,10H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6109 kcal/mol

Physical Properties
Molecular Weight: 175.167 g/mol	logS: -1.62551	SlogP: 0.1136	Reactive groups: 0

Topological Properties
Globularity: 2.61159e-08	Sterimol/B1: 2.09714	Sterimol/B2: 2.09762	Sterimol/B3: 3.36096
Sterimol/B4: 5.69332	Sterimol/L: 10.9213

Surface and Volume Properties
Accessible surface: 349.087	Positive charged surface: 179.597	Negative charged surface: 163.679	Volume: 159.125
Hydrophobic surface: 142.531	Hydrophilic surface: 206.556

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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:

MMs02326713
NCID-ZINC01695863