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


BACHEM-ZINC02511409

 MMsINC code: MMs00483251
Type: Neutral
Formula: C6H4Cl3N3O3
SMILES:   ClC(Cl)(Cl)C(=O)c1nc([N+](=O)[O-])cn1C
InChI:   InChI=1/C6H4Cl3N3O3/c1-11-2-3(12(14)15)10-5(11)4(13)6(7,8)9/h2H,1H3

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)=69.1357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.475 g/mol  logS: -3.52909  SlogP: 2.6603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657469  Sterimol/B1: 2.07175  Sterimol/B2: 3.51503  Sterimol/B3: 3.51755
  Sterimol/B4: 7.20352  Sterimol/L: 12.1805 
 
 Surface and Volume Properties
  Accessible surface: 404.893  Positive charged surface: 119.874  Negative charged surface: 285.018  Volume: 189.875
  Hydrophobic surface: 95.404  Hydrophilic surface: 309.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.