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


IFLAB-ZINC04243328

 MMsINC code: MMs02028434
Type: Neutral
Formula: C7H9ClN4O2
SMILES:   Clc1ncnc(NCCC)c1[N+](=O)[O-]
InChI:   InChI=1/C7H9ClN4O2/c1-2-3-9-7-5(12(13)14)6(8)10-4-11-7/h4H,2-3H2,1H3,(H,9,10,11)

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)=13.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.628 g/mol  logS: -2.76022  SlogP: 1.8601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396825  Sterimol/B1: 2.86397  Sterimol/B2: 2.86517  Sterimol/B3: 4.55156
  Sterimol/B4: 4.59269  Sterimol/L: 13.2409 
 
 Surface and Volume Properties
  Accessible surface: 397.035  Positive charged surface: 209.719  Negative charged surface: 187.316  Volume: 181.25
  Hydrophobic surface: 218.543  Hydrophilic surface: 178.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.