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


PUBCHEM-ZINC05503394

 MMsINC code: MMs03290134
Type: Neutral
Formula: C7H9N3O4
SMILES:   O(C(=O)C(n1ccnc1[N+](=O)[O-])C)C
InChI:   InChI=1/C7H9N3O4/c1-5(6(11)14-2)9-4-3-8-7(9)10(12)13/h3-5H,1-2H3/t5-/m0/s1

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)=49.7835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.166 g/mol  logS: -2.01046  SlogP: 0.6208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248169  Sterimol/B1: 2.04199  Sterimol/B2: 4.20659  Sterimol/B3: 4.40303
  Sterimol/B4: 5.329  Sterimol/L: 11.2631 
 
 Surface and Volume Properties
  Accessible surface: 382.621  Positive charged surface: 237.24  Negative charged surface: 145.381  Volume: 168.875
  Hydrophobic surface: 212.716  Hydrophilic surface: 169.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.