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PUBCHEM-ZINC02526606

 MMsINC code: MMs02893764
Type: Neutral
Formula: C13H12F3N3
SMILES:   FC(F)(F)C1n2nccc2NC(C1)c1ccccc1
InChI:   InChI=1/C13H12F3N3/c14-13(15,16)11-8-10(9-4-2-1-3-5-9)18-12-6-7-17-19(11)12/h1-7,10-11,18H,8H2/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=49.0103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.254 g/mol  logS: -3.02415  SlogP: 4.1543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116915  Sterimol/B1: 3.1853  Sterimol/B2: 3.85779  Sterimol/B3: 4.53931
  Sterimol/B4: 5.17084  Sterimol/L: 13.309 
 
 Surface and Volume Properties
  Accessible surface: 449.651  Positive charged surface: 232.261  Negative charged surface: 217.39  Volume: 228.625
  Hydrophobic surface: 327.306  Hydrophilic surface: 122.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.