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


PUBCHEM-ZINC04578759

 MMsINC code: MMs03137257
Type: Neutral
Formula: C8H8Cl2N2O3
SMILES:   Clc1cc(NCCO)c([N+](=O)[O-])cc1Cl
InChI:   InChI=1/C8H8Cl2N2O3/c9-5-3-7(11-1-2-13)8(12(14)15)4-6(5)10/h3-4,11,13H,1-2H2

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)=66.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.069 g/mol  logS: -3.23761  SlogP: 2.3058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396876  Sterimol/B1: 2.64075  Sterimol/B2: 2.78513  Sterimol/B3: 3.93941
  Sterimol/B4: 6.44136  Sterimol/L: 12.7019 
 
 Surface and Volume Properties
  Accessible surface: 413.94  Positive charged surface: 173.175  Negative charged surface: 240.765  Volume: 194.5
  Hydrophobic surface: 276.709  Hydrophilic surface: 137.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.