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PUBCHEM-ZINC05568853

 MMsINC code: MMs03309394
Type: Neutral
Formula: C16H9F6N5
SMILES:   FC(F)(F)c1cc(N=N\C(=N/Nc2cc(ccc2)C(F)(F)F)\C#N)ccc1
InChI:   InChI=1/C16H9F6N5/c17-15(18,19)10-3-1-5-12(7-10)24-26-14(9-23)27-25-13-6-2-4-11(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)=118.397 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: 0.00832878  Sterimol/B1: 2.57041  Sterimol/B2: 2.90722  Sterimol/B3: 5.20032
  Sterimol/B4: 5.95922  Sterimol/L: 17.3097 
 
 Surface and Volume Properties
  Accessible surface: 597.271  Positive charged surface: 192.905  Negative charged surface: 404.366  Volume: 295.625
  Hydrophobic surface: 281.367  Hydrophilic surface: 315.904
 
 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.