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PUBCHEM-ZINC02891343

 MMsINC code: MMs02955247
Type: Neutral
Formula: C22H14F6N2O2
SMILES:   FC(F)(F)Oc1ccc(\N=C\c2ccc(cc2)\C=N\c2ccc(OC(F)(F)F)cc2)cc1
InChI:   InChI=1/C22H14F6N2O2/c23-21(24,25)31-19-9-5-17(6-10-19)29-13-15-1-2-16(4-3-15)14-30-18-7-11-20(12-8-18)32-22(26,27)28/h1-14H/b29-13+,30-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.354 g/mol  logS: -7.61302  SlogP: 7.8248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182914  Sterimol/B1: 2.42099  Sterimol/B2: 3.32452  Sterimol/B3: 3.39227
  Sterimol/B4: 5.34248  Sterimol/L: 25.1172 
 
 Surface and Volume Properties
  Accessible surface: 701.583  Positive charged surface: 292.58  Negative charged surface: 409.004  Volume: 366.875
  Hydrophobic surface: 436.131  Hydrophilic surface: 265.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.