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


IFLAB-ZINC04387691

 MMsINC code: MMs02050960
Type: Neutral
Formula: C11H9ClN2O2
SMILES:   Clc1ccccc1-c1oc(cc1)C(=O)NN
InChI:   InChI=1/C11H9ClN2O2/c12-8-4-2-1-3-7(8)9-5-6-10(16-9)11(15)14-13/h1-6H,13H2,(H,14,15)

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)=70.0119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.658 g/mol  logS: -4.49797  SlogP: 2.2035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049523  Sterimol/B1: 2.097  Sterimol/B2: 3.97106  Sterimol/B3: 4.34075
  Sterimol/B4: 4.51003  Sterimol/L: 13.6877 
 
 Surface and Volume Properties
  Accessible surface: 433.769  Positive charged surface: 219.602  Negative charged surface: 214.167  Volume: 205.875
  Hydrophobic surface: 295.373  Hydrophilic surface: 138.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.