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


CHEMDIV-ZINC06753087

 MMsINC code: MMs01016255
Type: Tautomer
Formula: C15H24N6+2
SMILES:   [nH+]1c2ncnc(N3CC[NH+](CC3)C3CCCCC3)c2[nH]c1
InChI:   InChI=1/C15H22N6/c1-2-4-12(5-3-1)20-6-8-21(9-7-20)15-13-14(17-10-16-13)18-11-19-15/h10-12H,1-9H2,(H,16,17,18,19)/p+2

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)=75.3885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.399 g/mol  logS: -3.1797  SlogP: -0.1904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492455  Sterimol/B1: 2.52665  Sterimol/B2: 2.79778  Sterimol/B3: 4.28363
  Sterimol/B4: 6.90009  Sterimol/L: 16.141 
 
 Surface and Volume Properties
  Accessible surface: 525.035  Positive charged surface: 468.498  Negative charged surface: 56.5378  Volume: 288
  Hydrophobic surface: 339.847  Hydrophilic surface: 185.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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:  
   
Parent related molecule:


MMs01016254
CHEMDIV-ZINC06753087