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


PUBCHEM-ZINC01569283

 MMsINC code: MMs02814797
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-/m1/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)=49.7689 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: 0.249771  Sterimol/B1: 2.0498  Sterimol/B2: 4.24577  Sterimol/B3: 4.35667
  Sterimol/B4: 5.33615  Sterimol/L: 11.2485 
 
 Surface and Volume Properties
  Accessible surface: 377.209  Positive charged surface: 235.107  Negative charged surface: 142.102  Volume: 168.125
  Hydrophobic surface: 211.836  Hydrophilic surface: 165.373
 
 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.