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


ENAMINE-ZINC01408246

 MMsINC code: MMs01239937
Type: Tautomer
Formula: C14H14N6
SMILES:   n12c3c(nc1N=C(NC2c1n(ccc1)C)N)cccc3
InChI:   InChI=1/C14H14N6/c1-19-8-4-7-11(19)12-17-13(15)18-14-16-9-5-2-3-6-10(9)20(12)14/h2-8,12H,1H3,(H3,15,16,17,18)/t12-/m1/s1

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)=3.07681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.308 g/mol  logS: -2.83202  SlogP: 1.9258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166324  Sterimol/B1: 2.50495  Sterimol/B2: 2.60838  Sterimol/B3: 4.73295
  Sterimol/B4: 7.6141  Sterimol/L: 12.217 
 
 Surface and Volume Properties
  Accessible surface: 466.003  Positive charged surface: 290.79  Negative charged surface: 175.213  Volume: 250.875
  Hydrophobic surface: 291.117  Hydrophilic surface: 174.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs01239936
ENAMINE-ZINC01408246