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


ENAMINE-ZINC00408851

 MMsINC code: MMs01230138
Type: Neutral
Formula: C9H9N2+
SMILES:   [n+]12c(nccc1)c(ccc2)C
InChI:   InChI=1/C9H9N2/c1-8-4-2-6-11-7-3-5-10-9(8)11/h2-7H,1H3/q+1

Download   format file 
Drug Similarity  |  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)=39.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.185 g/mol  logS: -2.04201  SlogP: 1.12872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181913  Sterimol/B1: 2.10361  Sterimol/B2: 2.38839  Sterimol/B3: 2.51215
  Sterimol/B4: 6.11204  Sterimol/L: 9.8835 
 
 Surface and Volume Properties
  Accessible surface: 332.068  Positive charged surface: 244.219  Negative charged surface: 87.8489  Volume: 149.875
  Hydrophobic surface: 282.259  Hydrophilic surface: 49.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.