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PUBCHEM-ZINC02744073

 MMsINC code: MMs02915117
Type: Neutral
Formula: C9H7F4N3
SMILES:   FC(F)C1=Nc2n(nc(c2)C)C(=C1)C(F)F
InChI:   InChI=1/C9H7F4N3/c1-4-2-7-14-5(8(10)11)3-6(9(12)13)16(7)15-4/h2-3,8-9H,1H3

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Potential Energy
Epot(MMFF94)=51.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.168 g/mol  logS: -2.57165  SlogP: 3.48852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344297  Sterimol/B1: 2.5559  Sterimol/B2: 2.59482  Sterimol/B3: 3.91395
  Sterimol/B4: 5.08121  Sterimol/L: 11.7119 
 
 Surface and Volume Properties
  Accessible surface: 388.803  Positive charged surface: 162.777  Negative charged surface: 226.026  Volume: 178.75
  Hydrophobic surface: 211.07  Hydrophilic surface: 177.733
 
 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.