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


CHEMBLOCK-ZINC00032540

 MMsINC code: MMs00485725
Type: Neutral
Formula: C13H9ClN2O
SMILES:   ClC=1C=Cc2nc(cn2C=1)-c1ccccc1O
InChI:   InChI=1/C13H9ClN2O/c14-9-5-6-13-15-11(8-16(13)7-9)10-3-1-2-4-12(10)17/h1-8,17H

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)=52.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.681 g/mol  logS: -3.47978  SlogP: 3.4286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00233123  Sterimol/B1: 2.12944  Sterimol/B2: 2.18838  Sterimol/B3: 2.51182
  Sterimol/B4: 5.41588  Sterimol/L: 14.8598 
 
 Surface and Volume Properties
  Accessible surface: 445.277  Positive charged surface: 207.461  Negative charged surface: 237.816  Volume: 217.625
  Hydrophobic surface: 379.36  Hydrophilic surface: 65.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.