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


IFLAB-ZINC02719612

 MMsINC code: MMs02001380
Type: Neutral
Formula: C12H17N5
SMILES:   [nH]1c2ncnc(NC3CCCCCC3)c2nc1
InChI:   InChI=1/C12H17N5/c1-2-4-6-9(5-3-1)17-12-10-11(14-7-13-10)15-8-16-12/h7-9H,1-6H2,(H2,13,14,15,16,17)

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)=47.1744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.303 g/mol  logS: -3.56602  SlogP: 2.4876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804482  Sterimol/B1: 2.45472  Sterimol/B2: 2.95174  Sterimol/B3: 3.74752
  Sterimol/B4: 5.95437  Sterimol/L: 13.6949 
 
 Surface and Volume Properties
  Accessible surface: 445.31  Positive charged surface: 364.938  Negative charged surface: 80.3721  Volume: 228.375
  Hydrophobic surface: 323.511  Hydrophilic surface: 121.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.