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PUBCHEM-ZINC03118735

 MMsINC code: MMs02996141
Type: Neutral
Formula: C9H8F3N3S
SMILES:   s1c(C#N)c(nc1\C=C/N(C)C)C(F)(F)F
InChI:   InChI=1/C9H8F3N3S/c1-15(2)4-3-7-14-8(9(10,11)12)6(5-13)16-7/h3-4H,1-2H3/b4-3+

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Potential Energy
Epot(MMFF94)=57.8695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.244 g/mol  logS: -1.94367  SlogP: 2.87738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205246  Sterimol/B1: 2.57578  Sterimol/B2: 2.63395  Sterimol/B3: 2.69189
  Sterimol/B4: 5.83449  Sterimol/L: 13.4937 
 
 Surface and Volume Properties
  Accessible surface: 429.714  Positive charged surface: 213.852  Negative charged surface: 215.862  Volume: 203.375
  Hydrophobic surface: 239.534  Hydrophilic surface: 190.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.