MMsINC Database Search


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

MMsINC code: MMs00601499

Type: Neutral
Formula: C₁₃H₉Cl₂N

SMILES:

Clc1ccccc1\N=C\c1ccc(Cl)cc1

InChI:

InChI=1/C13H9Cl2N/c14-11-7-5-10(6-8-11)9-16-13-4-2-1-3-12(13)15/h1-9H/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8112 kcal/mol

Physical Properties
Molecular Weight: 250.128 g/mol	logS: -4.7782	SlogP: 4.744	Reactive groups: 0

Topological Properties
Globularity: 0.0341483	Sterimol/B1: 2.12739	Sterimol/B2: 2.4185	Sterimol/B3: 3.71148
Sterimol/B4: 5.90793	Sterimol/L: 15.3902

Surface and Volume Properties
Accessible surface: 458.058	Positive charged surface: 192.105	Negative charged surface: 265.954	Volume: 226.625
Hydrophobic surface: 445.497	Hydrophilic surface: 12.561

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.