MMsINC Database Search


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

MMsINC code: MMs02344090

Type: Neutral
Formula: C₈H₁₀Cl₂N+

SMILES:

ClCc1[n+](cccc1)CCCl

InChI:

InChI=1/C8H10Cl2N/c9-4-6-11-5-2-1-3-8(11)7-10/h1-3,5H,4,6-7H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5517 kcal/mol

Physical Properties
Molecular Weight: 191.081 g/mol	logS: -1.6534	SlogP: 2.4845	Reactive groups: 1

Topological Properties
Globularity: 0.142319	Sterimol/B1: 2.58652	Sterimol/B2: 3.79248	Sterimol/B3: 3.95973
Sterimol/B4: 4.87994	Sterimol/L: 11.2108

Surface and Volume Properties
Accessible surface: 372.217	Positive charged surface: 180.686	Negative charged surface: 191.531	Volume: 173.125
Hydrophobic surface: 203.353	Hydrophilic surface: 168.864

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.