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


PUBCHEM-ZINC05859421

 MMsINC code: MMs03421461
Type: Neutral
Formula: C8H9N3O5
SMILES:   O(Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-])CC
InChI:   InChI=1/C8H9N3O5/c1-2-16-9-8-6(10(12)13)4-3-5-7(8)11(14)15/h3-5,9H,2H2,1H3

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)=122.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.176 g/mol  logS: -3.162  SlogP: 1.8664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892664  Sterimol/B1: 2.17406  Sterimol/B2: 3.84449  Sterimol/B3: 5.30358
  Sterimol/B4: 5.3772  Sterimol/L: 12.1642 
 
 Surface and Volume Properties
  Accessible surface: 400.192  Positive charged surface: 194.291  Negative charged surface: 205.901  Volume: 184.875
  Hydrophobic surface: 226.398  Hydrophilic surface: 173.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.