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PUBCHEM-ZINC06092768

 MMsINC code: MMs03538931
Type: Neutral
Formula: C16H9F6N5
SMILES:   FC(F)(F)c1ccc(N=N\C(=N/Nc2ccc(cc2)C(F)(F)F)\C#N)cc1
InChI:   InChI=1/C16H9F6N5/c17-15(18,19)10-1-5-12(6-2-10)24-26-14(9-23)27-25-13-7-3-11(4-8-13)16(20,21)22/h1-8,24H/b26-14-,27-25-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.271 g/mol  logS: -5.94752  SlogP: 6.38008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228508  Sterimol/B1: 3.26853  Sterimol/B2: 5.32591  Sterimol/B3: 5.4985
  Sterimol/B4: 5.68374  Sterimol/L: 12.691 
 
 Surface and Volume Properties
  Accessible surface: 554.403  Positive charged surface: 173.501  Negative charged surface: 380.902  Volume: 294.375
  Hydrophobic surface: 234.498  Hydrophilic surface: 319.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.