MMsINC Database Search


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

MMsINC code: MMs01252096

Type: Neutral
Formula: C₁₀H₁₂N₂

SMILES:

N(CCC#N)c1cc(ccc1)C

InChI:

InChI=1/C10H12N2/c1-9-4-2-5-10(8-9)12-7-3-6-11/h2,4-5,8,12H,3,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0487 kcal/mol

Physical Properties
Molecular Weight: 160.22 g/mol	logS: -1.91455	SlogP: 2.3206	Reactive groups: 0

Topological Properties
Globularity: 0.0224402	Sterimol/B1: 2.37706	Sterimol/B2: 2.42706	Sterimol/B3: 2.51219
Sterimol/B4: 5.55299	Sterimol/L: 13.7345

Surface and Volume Properties
Accessible surface: 390.422	Positive charged surface: 243.88	Negative charged surface: 146.542	Volume: 176.875
Hydrophobic surface: 290.073	Hydrophilic surface: 100.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.