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CHEMDIV-ZINC05719441

 MMsINC code: MMs00997249
Type: Neutral
Formula: C18H16F3N3O2
SMILES:   FC(F)(F)C1=NN(C(=O)c2ncccc2)C(O)(C1)c1ccc(cc1)CC
InChI:   InChI=1/C18H16F3N3O2/c1-2-12-6-8-13(9-7-12)17(26)11-15(18(19,20)21)23-24(17)16(25)14-5-3-4-10-22-14/h3-10,26H,2,11H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.339 g/mol  logS: -4.58205  SlogP: 3.98487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125095  Sterimol/B1: 3.27765  Sterimol/B2: 3.81054  Sterimol/B3: 4.61708
  Sterimol/B4: 8.31219  Sterimol/L: 14.7633 
 
 Surface and Volume Properties
  Accessible surface: 582.131  Positive charged surface: 311.277  Negative charged surface: 270.854  Volume: 315.375
  Hydrophobic surface: 386.295  Hydrophilic surface: 195.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.