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


PUBCHEM-ZINC00498564

 MMsINC code: MMs02693564
Type: Neutral
Formula: C8H10N3O+
SMILES:   o1[n+]2c(ncc(C)c2C)c(n1)C
InChI:   InChI=1/C8H10N3O/c1-5-4-9-8-6(2)10-12-11(8)7(5)3/h4H,1-3H3/q+1

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)=68.9091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.188 g/mol  logS: -2.09354  SlogP: 0.73356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324832  Sterimol/B1: 2.51211  Sterimol/B2: 2.51714  Sterimol/B3: 3.23421
  Sterimol/B4: 5.09745  Sterimol/L: 11.0244 
 
 Surface and Volume Properties
  Accessible surface: 352.7  Positive charged surface: 243.122  Negative charged surface: 109.578  Volume: 160.875
  Hydrophobic surface: 279.631  Hydrophilic surface: 73.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.