MMsINC Database Search


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

MMsINC code: MMs01225732

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O=C(Nc1ccc(cc1)C#N)C1CCC1

InChI:

InChI=1/C12H12N2O/c13-8-9-4-6-11(7-5-9)14-12(15)10-2-1-3-10/h4-7,10H,1-3H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2228 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.76198	SlogP: 2.29688	Reactive groups: 0

Topological Properties
Globularity: 0.0616999	Sterimol/B1: 2.76843	Sterimol/B2: 3.11557	Sterimol/B3: 3.39304
Sterimol/B4: 4.86685	Sterimol/L: 14.2564

Surface and Volume Properties
Accessible surface: 426.387	Positive charged surface: 132.766	Negative charged surface: 126.085	Volume: 201.75
Hydrophobic surface: 313.794	Hydrophilic surface: 112.593

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.