MMsINC Database Search


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

MMsINC code: MMs02298840

Type: Neutral
Formula: C₁₂H₇ClN₂

SMILES:

Clc1nccc2c1cnc1c2cccc1

InChI:

InChI=1/C12H7ClN2/c13-12-10-7-15-11-4-2-1-3-9(11)8(10)5-6-14-12/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4481 kcal/mol

Physical Properties
Molecular Weight: 214.655 g/mol	logS: -3.63871	SlogP: 3.4364	Reactive groups: 0

Topological Properties
Globularity: 1.5561e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09869	Sterimol/B3: 2.88084
Sterimol/B4: 5.61563	Sterimol/L: 11.9579

Surface and Volume Properties
Accessible surface: 383.343	Positive charged surface: 186.12	Negative charged surface: 180.615	Volume: 193.125
Hydrophobic surface: 341.503	Hydrophilic surface: 41.84

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.