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


PUBCHEM-ZINC04881778

 MMsINC code: MMs03181660
Type: Neutral
Formula: C16H10Cl2N4O4
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(=O)Nc1ncc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H10Cl2N4O4/c1-8-13(15(21-26-8)14-10(17)3-2-4-11(14)18)16(23)20-12-6-5-9(7-19-12)22(24)25/h2-7H,1H3,(H,19,20,23)

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)=92.8037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.186 g/mol  logS: -6.02172  SlogP: 4.51232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151886  Sterimol/B1: 2.2618  Sterimol/B2: 4.5136  Sterimol/B3: 4.51795
  Sterimol/B4: 10.2558  Sterimol/L: 14.2799 
 
 Surface and Volume Properties
  Accessible surface: 587.202  Positive charged surface: 236.026  Negative charged surface: 351.176  Volume: 310.5
  Hydrophobic surface: 451.442  Hydrophilic surface: 135.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.