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


PUBCHEM-ZINC02522133

 MMsINC code: MMs02893237
Type: Neutral
Formula: C11H8F4N4O
SMILES:   Fc1ccc(-n2ncc(C(=O)NN)c2C(F)(F)F)cc1
InChI:   InChI=1/C11H8F4N4O/c12-6-1-3-7(4-2-6)19-9(11(13,14)15)8(5-17-19)10(20)18-16/h1-5H,16H2,(H,18,20)

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)=83.6473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.204 g/mol  logS: -3.27529  SlogP: 1.9452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276419  Sterimol/B1: 2.27346  Sterimol/B2: 2.49968  Sterimol/B3: 3.00497
  Sterimol/B4: 5.40992  Sterimol/L: 14.8364 
 
 Surface and Volume Properties
  Accessible surface: 439.081  Positive charged surface: 205.117  Negative charged surface: 233.963  Volume: 217.875
  Hydrophobic surface: 222.792  Hydrophilic surface: 216.289
 
 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.