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


PUBCHEM-ZINC01567256

 MMsINC code: MMs02814704
Type: Neutral
Formula: C7H9N3O4
SMILES:   O(C(=O)Cn1ccnc1[N+](=O)[O-])CC
InChI:   InChI=1/C7H9N3O4/c1-2-14-6(11)5-9-4-3-8-7(9)10(12)13/h3-4H,2,5H2,1H3

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)=38.5924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.166 g/mol  logS: -2.01046  SlogP: 0.6208  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0802751  Sterimol/B1: 2.92983  Sterimol/B2: 3.13495  Sterimol/B3: 3.88063
  Sterimol/B4: 4.89918  Sterimol/L: 12.4373 
 
 Surface and Volume Properties
  Accessible surface: 386.536  Positive charged surface: 234.166  Negative charged surface: 152.37  Volume: 171.125
  Hydrophobic surface: 214.4  Hydrophilic surface: 172.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.