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PUBCHEM-ZINC06161216

 MMsINC code: MMs03572500
Type: Neutral
Formula: C16H11BrFN3O
SMILES:   Brc1ccc(cc1)C(=O)Nc1n[nH]c(c1)-c1ccc(F)cc1
InChI:   InChI=1/C16H11BrFN3O/c17-12-5-1-11(2-6-12)16(22)19-15-9-14(20-21-15)10-3-7-13(18)8-4-10/h1-9H,(H2,19,20,21,22)

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Potential Energy
Epot(MMFF94)=55.7405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.186 g/mol  logS: -5.88272  SlogP: 4.2306  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.47948e-07  Sterimol/B1: 2.16362  Sterimol/B2: 2.16838  Sterimol/B3: 3.58185
  Sterimol/B4: 5.34053  Sterimol/L: 18.7602 
 
 Surface and Volume Properties
  Accessible surface: 540.117  Positive charged surface: 218.926  Negative charged surface: 321.191  Volume: 286.5
  Hydrophobic surface: 429.502  Hydrophilic surface: 110.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.