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


KEYORGANICS-ZINC02384363

 MMsINC code: MMs02110091
Type: Neutral
Formula: C13H7F6N5O
SMILES:   FC(F)(F)c1cc(nc2-n3cc(nc3C=Cc12)C(=O)NN)C(F)(F)F
InChI:   InChI=1/C13H7F6N5O/c14-12(15,16)6-3-8(13(17,18)19)22-10-5(6)1-2-9-21-7(4-24(9)10)11(25)23-20/h1-4H,20H2,(H,23,25)

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)=121.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.221 g/mol  logS: -3.84468  SlogP: 3.0152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136611  Sterimol/B1: 2.61033  Sterimol/B2: 2.67422  Sterimol/B3: 2.82561
  Sterimol/B4: 7.64079  Sterimol/L: 15.2738 
 
 Surface and Volume Properties
  Accessible surface: 508.758  Positive charged surface: 189.74  Negative charged surface: 319.018  Volume: 255
  Hydrophobic surface: 131.296  Hydrophilic surface: 377.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.