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


CHEMBRIDGE-ZINC04821371

 MMsINC code: MMs00793561
Type: Neutral
Formula: C19H14Cl2N2O4
SMILES:   Clc1cc(\C=C/c2onc(C)c2[N+](=O)[O-])c(OCc2cc(Cl)ccc2)cc1
InChI:   InChI=1/C19H14Cl2N2O4/c1-12-19(23(24)25)18(27-22-12)7-5-14-10-16(21)6-8-17(14)26-11-13-3-2-4-15(20)9-13/h2-10H,11H2,1H3/b7-5-

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)=115.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.237 g/mol  logS: -6.82191  SlogP: 6.21382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934927  Sterimol/B1: 3.0893  Sterimol/B2: 4.62492  Sterimol/B3: 5.19247
  Sterimol/B4: 7.0043  Sterimol/L: 16.2799 
 
 Surface and Volume Properties
  Accessible surface: 648.093  Positive charged surface: 262.022  Negative charged surface: 386.071  Volume: 342.375
  Hydrophobic surface: 548.565  Hydrophilic surface: 99.528
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.