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PUBCHEM-ZINC05933658

 MMsINC code: MMs03451563
Type: Neutral
Formula: C14H11F3N2O2
SMILES:   FC(F)(F)C1(OC(=O)Nc2c1cc(N)cc2)C#CC1CC1
InChI:   InChI=1/C14H11F3N2O2/c15-14(16,17)13(6-5-8-1-2-8)10-7-9(18)3-4-11(10)19-12(20)21-13/h3-4,7-8H,1-2,18H2,(H,19,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=54.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.248 g/mol  logS: -4.76751  SlogP: 3.73331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128307  Sterimol/B1: 2.9663  Sterimol/B2: 3.82759  Sterimol/B3: 4.63082
  Sterimol/B4: 7.24676  Sterimol/L: 12.9576 
 
 Surface and Volume Properties
  Accessible surface: 488.965  Positive charged surface: 250.76  Negative charged surface: 238.205  Volume: 245.5
  Hydrophobic surface: 214.843  Hydrophilic surface: 274.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.