MMsINC Database Search


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

MMsINC code: MMs02862979

Type: Neutral
Formula: C₈H₉N

SMILES:

n1cc(ccc1C)C=C

InChI:

InChI=1/C8H9N/c1-3-8-5-4-7(2)9-6-8/h3-6H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4077 kcal/mol

Physical Properties
Molecular Weight: 119.167 g/mol	logS: -1.22337	SlogP: 2.03302	Reactive groups: 0

Topological Properties
Globularity: 0.0142541	Sterimol/B1: 2.09845	Sterimol/B2: 2.51204	Sterimol/B3: 2.85657
Sterimol/B4: 4.35623	Sterimol/L: 11.0112

Surface and Volume Properties
Accessible surface: 319.172	Positive charged surface: 192.31	Negative charged surface: 126.862	Volume: 136.25
Hydrophobic surface: 269.514	Hydrophilic surface: 49.658

Pharmacophoric Properties
Hydrogen bond donors: 0	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.