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


PUBCHEM-ZINC06095635

 MMsINC code: MMs03541721
Type: Neutral
Formula: C11H11N5
SMILES:   n1c(nc(nc1N)N)\C=C\c1ccccc1
InChI:   InChI=1/C11H11N5/c12-10-14-9(15-11(13)16-10)7-6-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14,15,16)/b7-6+

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)=-41.5657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.244 g/mol  logS: -3.17454  SlogP: 1.2064  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.50159e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09841  Sterimol/B3: 4.02924
  Sterimol/B4: 4.85356  Sterimol/L: 14.369 
 
 Surface and Volume Properties
  Accessible surface: 441.329  Positive charged surface: 269.932  Negative charged surface: 171.397  Volume: 207.875
  Hydrophobic surface: 239.556  Hydrophilic surface: 201.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.