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


PUBCHEM-ZINC05116495

 MMsINC code: MMs03204228
Type: Neutral
Formula: C8H11N3O3
SMILES:   O1CCCC1n1c(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C8H11N3O3/c1-6-9-5-7(11(12)13)10(6)8-3-2-4-14-8/h5,8H,2-4H2,1H3/t8-/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)=57.7848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.194 g/mol  logS: -1.55264  SlogP: 1.50422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129562  Sterimol/B1: 2.52531  Sterimol/B2: 2.99964  Sterimol/B3: 3.21437
  Sterimol/B4: 6.49154  Sterimol/L: 10.449 
 
 Surface and Volume Properties
  Accessible surface: 355.237  Positive charged surface: 218.753  Negative charged surface: 136.483  Volume: 172.125
  Hydrophobic surface: 252.506  Hydrophilic surface: 102.731
 
 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.