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


ASINEX-ZINC00249131

 MMsINC code: MMs00099147
Type: Neutral
Formula: C9H9ClN2O
SMILES:   Clc1cc2nc(n(c2cc1)CO)C
InChI:   InChI=1/C9H9ClN2O/c1-6-11-8-4-7(10)2-3-9(8)12(6)5-13/h2-4,13H,5H2,1H3

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)=23.6373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.637 g/mol  logS: -1.92813  SlogP: 2.21432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401075  Sterimol/B1: 2.27696  Sterimol/B2: 2.48391  Sterimol/B3: 2.85171
  Sterimol/B4: 5.51209  Sterimol/L: 11.7217 
 
 Surface and Volume Properties
  Accessible surface: 383.136  Positive charged surface: 197.284  Negative charged surface: 185.853  Volume: 176.25
  Hydrophobic surface: 295.466  Hydrophilic surface: 87.67
 
 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.