MMsINC Database Search


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

MMsINC code: MMs01395859

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O=C(Nc1ccc(cc1)C#N)C1CCCC1

InChI:

InChI=1/C13H14N2O/c14-9-10-5-7-12(8-6-10)15-13(16)11-3-1-2-4-11/h5-8,11H,1-4H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8271 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -3.2772	SlogP: 2.68698	Reactive groups: 0

Topological Properties
Globularity: 0.0425302	Sterimol/B1: 2.68405	Sterimol/B2: 2.89177	Sterimol/B3: 3.33554
Sterimol/B4: 4.87561	Sterimol/L: 15.3189

Surface and Volume Properties
Accessible surface: 449.132	Positive charged surface: 285.355	Negative charged surface: 163.777	Volume: 219.25
Hydrophobic surface: 336.502	Hydrophilic surface: 112.63

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.