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PUBCHEM-ZINC06523649

 MMsINC code: MMs03781739
Type: Neutral
Formula: C12H6BrClF4N2O2
SMILES:   Brc1c(nn(C)c1C(F)(F)F)-c1cc(C(O)=O)c(Cl)cc1F
InChI:   InChI=1/C12H6BrClF4N2O2/c1-20-10(12(16,17)18)8(13)9(19-20)5-2-4(11(21)22)6(14)3-7(5)15/h2-3H,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=50.3808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.541 g/mol  logS: -5.40864  SlogP: 5.0298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579036  Sterimol/B1: 2.39344  Sterimol/B2: 3.41445  Sterimol/B3: 4.60581
  Sterimol/B4: 5.60336  Sterimol/L: 13.7504 
 
 Surface and Volume Properties
  Accessible surface: 495.195  Positive charged surface: 186.4  Negative charged surface: 308.795  Volume: 261.875
  Hydrophobic surface: 302.607  Hydrophilic surface: 192.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03781740
PUBCHEM-ZINC06523649