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


CHEMBRIDGE-ZINC00859176

 MMsINC code: MMs00645038
Type: Neutral
Formula: C12H10ClNO
SMILES:   Clc1cc(Oc2ccc(N)cc2)ccc1
InChI:   InChI=1/C12H10ClNO/c13-9-2-1-3-12(8-9)15-11-6-4-10(14)5-7-11/h1-8H,14H2

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)=53.7854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.671 g/mol  logS: -3.62276  SlogP: 3.7145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108013  Sterimol/B1: 2.55067  Sterimol/B2: 3.59638  Sterimol/B3: 3.67497
  Sterimol/B4: 5.28074  Sterimol/L: 14.1336 
 
 Surface and Volume Properties
  Accessible surface: 424.313  Positive charged surface: 215.184  Negative charged surface: 209.129  Volume: 204.25
  Hydrophobic surface: 362.734  Hydrophilic surface: 61.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.