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


PUBCHEM-ZINC01082266

 MMsINC code: MMs02766102
Type: Neutral
Formula: C5H7N3O3
SMILES:   OCc1ncc([N+](=O)[O-])n1C
InChI:   InChI=1/C5H7N3O3/c1-7-4(3-9)6-2-5(7)8(10)11/h2,9H,3H2,1H3

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)=24.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.129 g/mol  logS: -0.58744  SlogP: 0.4462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667613  Sterimol/B1: 1.969  Sterimol/B2: 2.25982  Sterimol/B3: 2.87008
  Sterimol/B4: 5.76179  Sterimol/L: 10.6116 
 
 Surface and Volume Properties
  Accessible surface: 318.382  Positive charged surface: 199.465  Negative charged surface: 118.918  Volume: 129.625
  Hydrophobic surface: 161.45  Hydrophilic surface: 156.932
 
 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.