MMsINC Database Search


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

MMsINC code: MMs00879612

Type: Neutral
Formula: C₁₂H₁₁N

SMILES:

n1(cccc1-c1ccccc1)C=C

InChI:

InChI=1/C12H11N/c1-2-13-10-6-9-12(13)11-7-4-3-5-8-11/h2-10H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8021 kcal/mol

Physical Properties
Molecular Weight: 169.227 g/mol	logS: -2.38027	SlogP: 3.2556	Reactive groups: 0

Topological Properties
Globularity: 0.017594	Sterimol/B1: 2.26172	Sterimol/B2: 2.55063	Sterimol/B3: 2.62359
Sterimol/B4: 6.50369	Sterimol/L: 11.2815

Surface and Volume Properties
Accessible surface: 377.508	Positive charged surface: 180.614	Negative charged surface: 196.894	Volume: 185.25
Hydrophobic surface: 313.514	Hydrophilic surface: 63.994

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.