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


PUBCHEM-ZINC00346122

 MMsINC code: MMs02660332
Type: Neutral
Formula: C10H9ClN2O
SMILES:   Clc1cc2c(nc(nc2OC)C)cc1
InChI:   InChI=1/C10H9ClN2O/c1-6-12-9-4-3-7(11)5-8(9)10(13-6)14-2/h3-5H,1-2H3

Download   format file 
Drug Similarity  |  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)=27.6264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.648 g/mol  logS: -3.22264  SlogP: 2.60022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228908  Sterimol/B1: 2.37604  Sterimol/B2: 2.39932  Sterimol/B3: 2.51208
  Sterimol/B4: 7.43061  Sterimol/L: 11.2725 
 
 Surface and Volume Properties
  Accessible surface: 405.611  Positive charged surface: 238.258  Negative charged surface: 162.042  Volume: 188
  Hydrophobic surface: 361.449  Hydrophilic surface: 44.162
 
 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.