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


IBS-ZINC00115367

 MMsINC code: MMs01730159
Type: Neutral
Formula: C12H11ClN2O3
SMILES:   Clc1ccccc1OCc1oc(cc1)C(=O)NN
InChI:   InChI=1/C12H11ClN2O3/c13-9-3-1-2-4-10(9)17-7-8-5-6-11(18-8)12(16)15-14/h1-6H,7,14H2,(H,15,16)

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)=80.8935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.684 g/mol  logS: -4.07399  SlogP: 2.3819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074172  Sterimol/B1: 2.4567  Sterimol/B2: 3.93698  Sterimol/B3: 4.69796
  Sterimol/B4: 6.10781  Sterimol/L: 15.5239 
 
 Surface and Volume Properties
  Accessible surface: 497.886  Positive charged surface: 256.275  Negative charged surface: 241.611  Volume: 231.125
  Hydrophobic surface: 343.275  Hydrophilic surface: 154.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.