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NCID-ZINC01646709

 MMsINC code: MMs02287348
Type: Neutral
Formula: C22H14F3N3O2
SMILES:   FC(F)(F)c1cc2nc(Nc3ccc(cc3)C(O)=O)c(nc2cc1)-c1ccccc1
InChI:   InChI=1/C22H14F3N3O2/c23-22(24,25)15-8-11-17-18(12-15)28-20(19(27-17)13-4-2-1-3-5-13)26-16-9-6-14(7-10-16)21(29)30/h1-12H,(H,26,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.367 g/mol  logS: -6.03679  SlogP: 6.0689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493531  Sterimol/B1: 2.41392  Sterimol/B2: 2.84956  Sterimol/B3: 3.19131
  Sterimol/B4: 12.0937  Sterimol/L: 15.6903 
 
 Surface and Volume Properties
  Accessible surface: 630.858  Positive charged surface: 290.828  Negative charged surface: 337.011  Volume: 349
  Hydrophobic surface: 393.75  Hydrophilic surface: 237.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02287349
NCID-ZINC01646709