MMsINC Database Search


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MMsINC code: MMs03104060

Type: Ionized
Formula: C₁₀H₇N₂O₂-

SMILES:

O=C([O-])c1nc2c(cc1)c(N)ccc2

InChI:

InChI=1/C10H8N2O2/c11-7-2-1-3-8-6(7)4-5-9(12-8)10(13)14/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)=73.426 kcal/mol

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

Topological Properties
Globularity: 1.44542e-08	Sterimol/B1: 2.09703	Sterimol/B2: 2.09782	Sterimol/B3: 2.67059
Sterimol/B4: 5.81688	Sterimol/L: 11.6555

Surface and Volume Properties
Accessible surface: 363.396	Positive charged surface: 180.206	Negative charged surface: 177.654	Volume: 169.125
Hydrophobic surface: 198.875	Hydrophilic surface: 164.521

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:

MMs03104059
PUBCHEM-ZINC04228178