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PEAKDALE-ZINC01502372

 MMsINC code: MMs02612627
Type: Neutral
Formula: C18H11F3N4
SMILES:   FC(F)(F)c1ccc(cc1)-c1n[nH]cc1-c1nc2c(nc1)cccc2
InChI:   InChI=1/C18H11F3N4/c19-18(20,21)12-7-5-11(6-8-12)17-13(9-23-25-17)16-10-22-14-3-1-2-4-15(14)24-16/h1-10H,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.308 g/mol  logS: -4.96703  SlogP: 5.0172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050906  Sterimol/B1: 2.61432  Sterimol/B2: 2.8336  Sterimol/B3: 3.30069
  Sterimol/B4: 9.58358  Sterimol/L: 13.142 
 
 Surface and Volume Properties
  Accessible surface: 512.179  Positive charged surface: 236.396  Negative charged surface: 275.783  Volume: 289.125
  Hydrophobic surface: 294.865  Hydrophilic surface: 217.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.