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


APOLLO-ZINC02243456

 MMsINC code: MMs00051307
Type: Neutral
Formula: C7H7ClN2O2
SMILES:   Clc1cc(NN)ccc1C(O)=O
InChI:   InChI=1/C7H7ClN2O2/c8-6-3-4(10-9)1-2-5(6)7(11)12/h1-3,10H,9H2,(H,11,12)

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)=52.1079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.598 g/mol  logS: -1.78938  SlogP: 1.3238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00394021  Sterimol/B1: 2.1177  Sterimol/B2: 2.16695  Sterimol/B3: 2.49599
  Sterimol/B4: 6.27837  Sterimol/L: 11.7919 
 
 Surface and Volume Properties
  Accessible surface: 346.246  Positive charged surface: 184.62  Negative charged surface: 161.626  Volume: 153.5
  Hydrophobic surface: 168.777  Hydrophilic surface: 177.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00051308
APOLLO-ZINC02243456