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


ENAMINE-ZINC00408836

 MMsINC code: MMs01230125
Type: Neutral
Formula: C13H15N3+2
SMILES:   [nH+]1c2c(n3c1[N+](C)=C(C=C3C)C)cccc2
InChI:   InChI=1/C13H14N3/c1-9-8-10(2)16-12-7-5-4-6-11(12)14-13(16)15(9)3/h4-8H,1-3H3/q+1/p+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)=42.5054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.284 g/mol  logS: -3.33613  SlogP: 2.0645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201875  Sterimol/B1: 2.31413  Sterimol/B2: 2.38277  Sterimol/B3: 2.38511
  Sterimol/B4: 7.45337  Sterimol/L: 12.4898 
 
 Surface and Volume Properties
  Accessible surface: 425.043  Positive charged surface: 300.616  Negative charged surface: 124.428  Volume: 222.125
  Hydrophobic surface: 369.832  Hydrophilic surface: 55.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs01230126
ENAMINE-ZINC00408836