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


PUBCHEM-ZINC01567257

 MMsINC code: MMs02814705
Type: Neutral
Formula: C6H9N3O3
SMILES:   OCCCn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C6H9N3O3/c10-5-1-3-8-4-2-7-6(8)9(11)12/h2,4,10H,1,3,5H2

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)=36.2291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.156 g/mol  logS: -1.27431  SlogP: 0.4401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926128  Sterimol/B1: 2.46436  Sterimol/B2: 2.91913  Sterimol/B3: 3.23039
  Sterimol/B4: 5.87947  Sterimol/L: 11.1941 
 
 Surface and Volume Properties
  Accessible surface: 349.049  Positive charged surface: 219.256  Negative charged surface: 129.792  Volume: 149.75
  Hydrophobic surface: 176.331  Hydrophilic surface: 172.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.