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


PUBCHEM-ZINC03129713

 MMsINC code: MMs02998115
Type: Neutral
Formula: C14H8Cl2N2O4
SMILES:   ClC(Cl)=C(c1cc([N+](=O)[O-])ccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H8Cl2N2O4/c15-14(16)13(9-3-1-5-11(7-9)17(19)20)10-4-2-6-12(8-10)18(21)22/h1-8H

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)=96.4993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.134 g/mol  logS: -6.87428  SlogP: 4.62369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167991  Sterimol/B1: 2.097  Sterimol/B2: 2.3743  Sterimol/B3: 5.96618
  Sterimol/B4: 6.47955  Sterimol/L: 15.0421 
 
 Surface and Volume Properties
  Accessible surface: 509.847  Positive charged surface: 146.06  Negative charged surface: 363.787  Volume: 270.125
  Hydrophobic surface: 340.812  Hydrophilic surface: 169.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.