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


APOLLO-ZINC00163459

 MMsINC code: MMs00047173
Type: Neutral
Formula: C7H7ClN2O2
SMILES:   Clc1cc(C(=O)NN)c(O)cc1
InChI:   InChI=1/C7H7ClN2O2/c8-4-1-2-6(11)5(3-4)7(12)10-9/h1-3,11H,9H2,(H,10,12)

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)=63.1786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.598 g/mol  logS: -1.98927  SlogP: 0.6491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00914664  Sterimol/B1: 2.21549  Sterimol/B2: 2.24977  Sterimol/B3: 4.70255
  Sterimol/B4: 4.75222  Sterimol/L: 10.9294 
 
 Surface and Volume Properties
  Accessible surface: 350.832  Positive charged surface: 174.701  Negative charged surface: 176.131  Volume: 152.625
  Hydrophobic surface: 185.698  Hydrophilic surface: 165.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.