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


PUBCHEM-ZINC03704536

 MMsINC code: MMs03050632
Type: Neutral
Formula: C11H11ClN2O2
SMILES:   Clc1cc(ccc1OCC)-c1noc(N)c1
InChI:   InChI=1/C11H11ClN2O2/c1-2-15-10-4-3-7(5-8(10)12)9-6-11(13)16-14-9/h3-6H,2,13H2,1H3

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)=56.9134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.674 g/mol  logS: -3.57043  SlogP: 2.9759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00810066  Sterimol/B1: 2.37597  Sterimol/B2: 2.37675  Sterimol/B3: 3.81135
  Sterimol/B4: 5.04129  Sterimol/L: 15.533 
 
 Surface and Volume Properties
  Accessible surface: 449.717  Positive charged surface: 247.819  Negative charged surface: 201.898  Volume: 211.625
  Hydrophobic surface: 310.596  Hydrophilic surface: 139.121
 
 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.