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


NCID-ZINC04417008

 MMsINC code: MMs02386664
Type: Neutral
Formula: C11H12N8
SMILES:   n1n(c2N/C(/N\C(=N/N)\c2c1)=N\N)-c1ccccc1
InChI:   InChI=1/C11H12N8/c12-17-9-8-6-14-19(7-4-2-1-3-5-7)10(8)16-11(15-9)18-13/h1-6H,12-13H2,(H2,15,16,17,18)

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)=133.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.273 g/mol  logS: -2.76445  SlogP: -0.2626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315192  Sterimol/B1: 2.57695  Sterimol/B2: 2.83162  Sterimol/B3: 4.77333
  Sterimol/B4: 5.36069  Sterimol/L: 12.8963 
 
 Surface and Volume Properties
  Accessible surface: 459.109  Positive charged surface: 273.337  Negative charged surface: 185.772  Volume: 231.125
  Hydrophobic surface: 229.071  Hydrophilic surface: 230.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.