MMsINC Database Search


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MMsINC code: MMs02176079

Type: Ionized
Formula: C₁₀H₇N₂O₂-

SMILES:

O=C([O-])c1cc2c(nc1N)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2801 kcal/mol

Physical Properties
Molecular Weight: 187.178 g/mol	logS: -2.23541	SlogP: 0.1805	Reactive groups: 0

Topological Properties
Globularity: 9.00729e-09	Sterimol/B1: 2.09728	Sterimol/B2: 2.0973	Sterimol/B3: 3.65826
Sterimol/B4: 4.66317	Sterimol/L: 11.469

Surface and Volume Properties
Accessible surface: 355.989	Positive charged surface: 178.961	Negative charged surface: 171.743	Volume: 166.75
Hydrophobic surface: 192.481	Hydrophilic surface: 163.508

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:

MMs02176078
MDPI-ZINC01723442