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IBS-ZINC02239305

 MMsINC code: MMs01812770
Type: Neutral
Formula: C17H15F3N4O
SMILES:   FC(F)(F)c1nc2n(n1)C(C1C(N2)=CC(CC1=O)C)c1ccccc1
InChI:   InChI=1/C17H15F3N4O/c1-9-7-11-13(12(25)8-9)14(10-5-3-2-4-6-10)24-16(21-11)22-15(23-24)17(18,19)20/h2-7,9,13-14H,8H2,1H3,(H,21,22,23)/t9-,13+,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.328 g/mol  logS: -4.1678  SlogP: 3.8278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128484  Sterimol/B1: 3.00543  Sterimol/B2: 4.23234  Sterimol/B3: 5.83558
  Sterimol/B4: 6.17766  Sterimol/L: 13.1617 
 
 Surface and Volume Properties
  Accessible surface: 544.604  Positive charged surface: 274.052  Negative charged surface: 270.552  Volume: 295.75
  Hydrophobic surface: 301.426  Hydrophilic surface: 243.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.