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MMsINC code: MMs01741988

Type: Ionized
Formula: C₁₀H₇N₂O₂-

SMILES:

O=C([O-])c1nc2c(cc1)cccc2N

InChI:

InChI=1/C10H8N2O2/c11-7-3-1-2-6-4-5-8(10(13)14)12-9(6)7/h1-5H,11H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8692 kcal/mol

Physical Properties
Molecular Weight: 187.178 g/mol	logS: -2.07707	SlogP: 0.1805	Reactive groups: 0

Topological Properties
Globularity: 2.08532e-08	Sterimol/B1: 2.09723	Sterimol/B2: 2.09772	Sterimol/B3: 3.41926
Sterimol/B4: 5.37441	Sterimol/L: 11.5208

Surface and Volume Properties
Accessible surface: 362.35	Positive charged surface: 185.588	Negative charged surface: 171.227	Volume: 169.75
Hydrophobic surface: 202.188	Hydrophilic surface: 160.162

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01741987
IBS-ZINC00503439