MMsINC Database Search


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MMsINC code: MMs00004852

Type: Tautomer
Formula: C₁₂H₉NO₂

SMILES:

O=C\C(=C/O)\c1nc2c(cc1)cccc2

InChI:

InChI=1/C12H9NO2/c14-7-10(8-15)12-6-5-9-3-1-2-4-11(9)13-12/h1-8,14H/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9319 kcal/mol

Physical Properties
Molecular Weight: 199.209 g/mol	logS: -2.02314	SlogP: 2.3326	Reactive groups: 1

Topological Properties
Globularity: 0.0848872	Sterimol/B1: 3.17686	Sterimol/B2: 3.47963	Sterimol/B3: 3.91637
Sterimol/B4: 4.27517	Sterimol/L: 12.2092

Surface and Volume Properties
Accessible surface: 400.552	Positive charged surface: 221.887	Negative charged surface: 173.656	Volume: 190.25
Hydrophobic surface: 283.111	Hydrophilic surface: 117.441

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs00004851
ACROSORGANICS-ZINC00153846