MMsINC Database Search


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

MMsINC code: MMs02858292

Type: Neutral
Formula: C₈H₉ClN+

SMILES:

Cl\C=C\C[n+]1ccccc1

InChI:

InChI=1/C8H9ClN/c9-5-4-8-10-6-2-1-3-7-10/h1-7H,8H2/q+1/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0457 kcal/mol

Physical Properties
Molecular Weight: 154.62 g/mol	logS: -1.03421	SlogP: 2.1019	Reactive groups: 0

Topological Properties
Globularity: 0.119258	Sterimol/B1: 3.36675	Sterimol/B2: 3.49076	Sterimol/B3: 3.56553
Sterimol/B4: 3.95441	Sterimol/L: 11.4806

Surface and Volume Properties
Accessible surface: 350.682	Positive charged surface: 190.434	Negative charged surface: 160.248	Volume: 153.875
Hydrophobic surface: 304.373	Hydrophilic surface: 46.309

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.