MMsINC Database Search


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MMsINC code: MMs00489958

Type: Ionized
Formula: C₁₅H₉N₂O₂-

SMILES:

O=C([O-])c1ccc(cc1)-c1nc2c(nc1)cccc2

InChI:

InChI=1/C15H10N2O2/c18-15(19)11-7-5-10(6-8-11)14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5385 kcal/mol

Physical Properties
Molecular Weight: 249.249 g/mol	logS: -3.30911	SlogP: 1.6603	Reactive groups: 0

Topological Properties
Globularity: 0.0094074	Sterimol/B1: 2.374	Sterimol/B2: 2.53562	Sterimol/B3: 3.83832
Sterimol/B4: 4.23991	Sterimol/L: 15.7948

Surface and Volume Properties
Accessible surface: 461.082	Positive charged surface: 226.709	Negative charged surface: 229.094	Volume: 231.625
Hydrophobic surface: 330.333	Hydrophilic surface: 130.749

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

MMs00489957
CHEMBLOCK-ZINC00052825