logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


MAYBRIDGE-ZINC00141311

 MMsINC code: MMs02139579
Type: Neutral
Formula: C10H9ClN2
SMILES:   Clc1ccccc1-c1c[nH]nc1C
InChI:   InChI=1/C10H9ClN2/c1-7-9(6-12-13-7)8-4-2-3-5-10(8)11/h2-6H,1H3,(H,12,13)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=44.9635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.649 g/mol  logS: -3.29498  SlogP: 3.03852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163127  Sterimol/B1: 2.17223  Sterimol/B2: 2.56786  Sterimol/B3: 4.80601
  Sterimol/B4: 5.78961  Sterimol/L: 10.8724 
 
 Surface and Volume Properties
  Accessible surface: 371.412  Positive charged surface: 191.433  Negative charged surface: 179.98  Volume: 180.75
  Hydrophobic surface: 289.323  Hydrophilic surface: 82.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.