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


NCID-ZINC05103874

 MMsINC code: MMs02440211
Type: Neutral
Formula: C6H9N7
SMILES:   [nH]1nc2c(nc(nc2NCC)N)n1
InChI:   InChI=1/C6H9N7/c1-2-8-4-3-5(12-13-11-3)10-6(7)9-4/h2H2,1H3,(H4,7,8,9,10,11,12,13)

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)=9.07281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.187 g/mol  logS: -1.58157  SlogP: -0.2381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228622  Sterimol/B1: 2.37497  Sterimol/B2: 2.37574  Sterimol/B3: 4.44385
  Sterimol/B4: 5.31709  Sterimol/L: 11.2477 
 
 Surface and Volume Properties
  Accessible surface: 366.058  Positive charged surface: 266.793  Negative charged surface: 99.2646  Volume: 157.625
  Hydrophobic surface: 96.0527  Hydrophilic surface: 270.0053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.