MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02521473

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

o1nc(cc1C)C(=O)NCc1ccccc1

InChI:

InChI=1/C12H12N2O2/c1-9-7-11(14-16-9)12(15)13-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3113 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.41157	SlogP: 2.17942	Reactive groups: 0

Topological Properties
Globularity: 0.0665316	Sterimol/B1: 2.5688	Sterimol/B2: 3.61877	Sterimol/B3: 3.62059
Sterimol/B4: 4.75227	Sterimol/L: 15.042

Surface and Volume Properties
Accessible surface: 448.328	Positive charged surface: 245.08	Negative charged surface: 203.248	Volume: 209.625
Hydrophobic surface: 364.519	Hydrophilic surface: 83.809

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.