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


PUBCHEM-ZINC05580562

 MMsINC code: MMs03313267
Type: Neutral
Formula: C11H9N3O5
SMILES:   O=C\C=C\C=C\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C11H9N3O5/c15-7-3-1-2-6-12-10-5-4-9(13(16)17)8-11(10)14(18)19/h1-8,12H/b3-1+,6-2+

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)=89.1509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.209 g/mol  logS: -3.57274  SlogP: 2.1837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.002343  Sterimol/B1: 2.29194  Sterimol/B2: 2.54268  Sterimol/B3: 2.72143
  Sterimol/B4: 6.7552  Sterimol/L: 16.6914 
 
 Surface and Volume Properties
  Accessible surface: 465.957  Positive charged surface: 170.729  Negative charged surface: 295.228  Volume: 217.875
  Hydrophobic surface: 233.035  Hydrophilic surface: 232.922
 
 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.