MMsINC Database Search


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MMsINC code: MMs00356943

Type: Tautomer
Formula: C₁₂H₁₁NO₂

SMILES:

O=C(\C=C(/O)\C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H11NO2/c1-8(14)6-12(15)10-7-13-11-5-3-2-4-9(10)11/h2-7,13-14H,1H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3785 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -2.16695	SlogP: 2.8124	Reactive groups: 1

Topological Properties
Globularity: 0.00777095	Sterimol/B1: 2.17772	Sterimol/B2: 2.42846	Sterimol/B3: 3.08108
Sterimol/B4: 5.50673	Sterimol/L: 13.5193

Surface and Volume Properties
Accessible surface: 407.207	Positive charged surface: 213.13	Negative charged surface: 188.133	Volume: 195.25
Hydrophobic surface: 291.125	Hydrophilic surface: 116.082

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs00356940
ASINEX-ZINC04637492