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


PUBCHEM-ZINC05687422

 MMsINC code: MMs03348637
Type: Neutral
Formula: C9H10N6
SMILES:   [nH]1nc2NN(Nc2c1N)c1ccccc1
InChI:   InChI=1/C9H10N6/c10-8-7-9(12-11-8)14-15(13-7)6-4-2-1-3-5-6/h1-5,13H,(H4,10,11,12,14)

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)=87.5705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.221 g/mol  logS: -1.07002  SlogP: 1.1659  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.35639e-07  Sterimol/B1: 2.09726  Sterimol/B2: 2.09986  Sterimol/B3: 3.56536
  Sterimol/B4: 4.28201  Sterimol/L: 13.1918 
 
 Surface and Volume Properties
  Accessible surface: 399.829  Positive charged surface: 241.328  Negative charged surface: 158.501  Volume: 184.25
  Hydrophobic surface: 215.874  Hydrophilic surface: 183.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.