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


CHEMBRIDGE-ZINC00039679

 MMsINC code: MMs00584380
Type: Neutral
Formula: C8H8N4
SMILES:   n1c2c(nc(N)c1N)cccc2
InChI:   InChI=1/C8H8N4/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,9,11)(H2,10,12)

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)=58.9749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.18 g/mol  logS: -0.74836  SlogP: 0.7942  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.73252e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09815  Sterimol/B3: 3.26446
  Sterimol/B4: 4.65706  Sterimol/L: 10.4667 
 
 Surface and Volume Properties
  Accessible surface: 335.102  Positive charged surface: 213.613  Negative charged surface: 121.489  Volume: 149.375
  Hydrophobic surface: 161.065  Hydrophilic surface: 174.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.