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PUBCHEM-ZINC03706520

 MMsINC code: MMs03051795
Type: Neutral
Formula: C18H13BrF3N3
SMILES:   Brc1cc(-n2nc(c3CCNc23)-c2ccccc2C(F)(F)F)ccc1
InChI:   InChI=1/C18H13BrF3N3/c19-11-4-3-5-12(10-11)25-17-14(8-9-23-17)16(24-25)13-6-1-2-7-15(13)18(20,21)22/h1-7,10,23H,8-9H2

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Potential Energy
Epot(MMFF94)=177.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.221 g/mol  logS: -6.3725  SlogP: 5.60007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386597  Sterimol/B1: 3.24769  Sterimol/B2: 3.55671  Sterimol/B3: 5.66158
  Sterimol/B4: 5.79577  Sterimol/L: 16.0109 
 
 Surface and Volume Properties
  Accessible surface: 564.999  Positive charged surface: 239.896  Negative charged surface: 325.103  Volume: 317.25
  Hydrophobic surface: 445.665  Hydrophilic surface: 119.334
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.