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APOLLO-ZINC00090522

 MMsINC code: MMs00042584
Type: Neutral
Formula: C8H5BrF3N2+
SMILES:   Brc1cc(cc2[nH+]c[nH]c12)C(F)(F)F
InChI:   InChI=1/C8H4BrF3N2/c9-5-1-4(8(10,11)12)2-6-7(5)14-3-13-6/h1-3H,(H,13,14)/p+1

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Potential Energy
Epot(MMFF94)=29.7029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.04 g/mol  logS: -3.92713  SlogP: 3.0748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224035  Sterimol/B1: 2.17947  Sterimol/B2: 2.63481  Sterimol/B3: 2.76981
  Sterimol/B4: 6.77023  Sterimol/L: 10.7835 
 
 Surface and Volume Properties
  Accessible surface: 374.273  Positive charged surface: 151.966  Negative charged surface: 222.307  Volume: 175
  Hydrophobic surface: 173.785  Hydrophilic surface: 200.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00042585
APOLLO-ZINC00090522