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NCID-ZINC05046681

 MMsINC code: MMs02432129
Type: Neutral
Formula: C14H9F5N2
SMILES:   Fc1c(N\N=C(\C)/c2ccccc2)c(F)c(F)c(F)c1F
InChI:   InChI=1/C14H9F5N2/c1-7(8-5-3-2-4-6-8)20-21-14-12(18)10(16)9(15)11(17)13(14)19/h2-6,21H,1H3/b20-7+

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Potential Energy
Epot(MMFF94)=82.5024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.23 g/mol  logS: -4.78797  SlogP: 4.2182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00810349  Sterimol/B1: 1.969  Sterimol/B2: 2.20205  Sterimol/B3: 2.49805
  Sterimol/B4: 6.93337  Sterimol/L: 14.7744 
 
 Surface and Volume Properties
  Accessible surface: 472.983  Positive charged surface: 211.141  Negative charged surface: 261.843  Volume: 238.25
  Hydrophobic surface: 454.399  Hydrophilic surface: 18.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.