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


ASINEX-ZINC00448847

 MMsINC code: MMs00135213
Type: Neutral
Formula: C16H27N7
SMILES:   n1c(nc(nc1NC(C)(C)C)-n1nc(cc1C)C)NC(C)(C)C
InChI:   InChI=1/C16H27N7/c1-10-9-11(2)23(22-10)14-18-12(20-15(3,4)5)17-13(19-14)21-16(6,7)8/h9H,1-8H3,(H2,17,18,19,20,21)

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)=21.5895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.441 g/mol  logS: -4.59229  SlogP: 3.09494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822215  Sterimol/B1: 3.51499  Sterimol/B2: 3.75985  Sterimol/B3: 4.56404
  Sterimol/B4: 8.52854  Sterimol/L: 15.1903 
 
 Surface and Volume Properties
  Accessible surface: 604.01  Positive charged surface: 427.343  Negative charged surface: 176.667  Volume: 329.875
  Hydrophobic surface: 437.177  Hydrophilic surface: 166.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.