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


CHEMBLOCK-ZINC00060269

 MMsINC code: MMs00491955
Type: Neutral
Formula: C6H9N3
SMILES:   Nc1cc(N)cc(N)c1
InChI:   InChI=1/C6H9N3/c7-4-1-5(8)3-6(9)2-4/h1-3H,7-9H2

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)=38.2781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.159 g/mol  logS: -0.54752  SlogP: 0.4332  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.43754e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09938  Sterimol/B3: 2.55887
  Sterimol/B4: 6.09674  Sterimol/L: 9.08423 
 
 Surface and Volume Properties
  Accessible surface: 301.987  Positive charged surface: 215.757  Negative charged surface: 86.2301  Volume: 123.625
  Hydrophobic surface: 119.507  Hydrophilic surface: 182.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 0  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.