MMsINC Database Search


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MMsINC code: MMs01229684

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)NC)c1C

InChI:

InChI=1/C12H12N2O2/c1-8-10(12(15)13-2)11(14-16-8)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5067 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.88593	SlogP: 2.00962	Reactive groups: 0

Topological Properties
Globularity: 0.0542043	Sterimol/B1: 2.58017	Sterimol/B2: 2.81581	Sterimol/B3: 3.50496
Sterimol/B4: 6.83555	Sterimol/L: 11.9253

Surface and Volume Properties
Accessible surface: 428.027	Positive charged surface: 248.135	Negative charged surface: 179.892	Volume: 209.125
Hydrophobic surface: 357.428	Hydrophilic surface: 70.599

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.