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


NCID-ZINC01657214

 MMsINC code: MMs02295394
Type: Neutral
Formula: C6H6ClN3O3
SMILES:   ClC=1NC(=O)NC(=O)C=1NC(=O)C
InChI:   InChI=1/C6H6ClN3O3/c1-2(11)8-3-4(7)9-6(13)10-5(3)12/h1H3,(H,8,11)(H2,9,10,12,13)

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)=11.5468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.585 g/mol  logS: -1.77857  SlogP: -0.5213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472749  Sterimol/B1: 2.68977  Sterimol/B2: 2.7792  Sterimol/B3: 3.81177
  Sterimol/B4: 4.9221  Sterimol/L: 11.3962 
 
 Surface and Volume Properties
  Accessible surface: 353.285  Positive charged surface: 173.201  Negative charged surface: 180.085  Volume: 154.625
  Hydrophobic surface: 150.759  Hydrophilic surface: 202.526
 
 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.