MMsINC Database Search


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

MMsINC code: MMs00046234

Type: Neutral
Formula: C₁₁H₁₁ClN₂

SMILES:

ClCc1nccn1Cc1ccccc1

InChI:

InChI=1/C11H11ClN2/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8302 kcal/mol

Physical Properties
Molecular Weight: 206.676 g/mol	logS: -2.22167	SlogP: 3.203	Reactive groups: 1

Topological Properties
Globularity: 0.150419	Sterimol/B1: 2.44055	Sterimol/B2: 4.16767	Sterimol/B3: 4.2307
Sterimol/B4: 4.60209	Sterimol/L: 11.0092

Surface and Volume Properties
Accessible surface: 401.214	Positive charged surface: 220.609	Negative charged surface: 180.605	Volume: 200
Hydrophobic surface: 284.101	Hydrophilic surface: 117.113

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

MMs00046235
APOLLO-ZINC00161482