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IFLAB-ZINC03108429

 MMsINC code: MMs02005160
Type: Neutral
Formula: C23H14F3N3O
SMILES:   FC(F)(F)c1ccc(\N=C/2\Oc3c(C=C\2c2[nH]c4c(n2)cccc4)cccc3)cc1
InChI:   InChI=1/C23H14F3N3O/c24-23(25,26)15-9-11-16(12-10-15)27-22-17(13-14-5-1-4-8-20(14)30-22)21-28-18-6-2-3-7-19(18)29-21/h1-13H,(H,28,29)/b27-22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.379 g/mol  logS: -7.77519  SlogP: 6.5564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414669  Sterimol/B1: 2.52831  Sterimol/B2: 3.34352  Sterimol/B3: 3.77936
  Sterimol/B4: 11.1658  Sterimol/L: 16.8255 
 
 Surface and Volume Properties
  Accessible surface: 648.588  Positive charged surface: 307.834  Negative charged surface: 340.755  Volume: 353.75
  Hydrophobic surface: 504.719  Hydrophilic surface: 143.869
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.