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


IBS-ZINC00492731

 MMsINC code: MMs01738718
Type: Neutral
Formula: C8H12N6
SMILES:   n1c(nc(nc1NCC)NCC)C#N
InChI:   InChI=1/C8H12N6/c1-3-10-7-12-6(5-9)13-8(14-7)11-4-2/h3-4H2,1-2H3,(H2,10,11,12,13,14)

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)=-49.8631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.226 g/mol  logS: -2.08377  SlogP: 0.606884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205928  Sterimol/B1: 2.11197  Sterimol/B2: 2.37457  Sterimol/B3: 2.37596
  Sterimol/B4: 7.46014  Sterimol/L: 14.4138 
 
 Surface and Volume Properties
  Accessible surface: 434.581  Positive charged surface: 319.2  Negative charged surface: 115.381  Volume: 188.25
  Hydrophobic surface: 193.42  Hydrophilic surface: 241.161
 
 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.