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APOLLO-ZINC04242113

 MMsINC code: MMs00057002
Type: Neutral
Formula: C10H6BrF3N2
SMILES:   Brc1c([nH]nc1C(F)(F)F)-c1ccccc1
InChI:   InChI=1/C10H6BrF3N2/c11-7-8(6-4-2-1-3-5-6)15-16-9(7)10(12,13)14/h1-5H,(H,15,16)

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Potential Energy
Epot(MMFF94)=61.3186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.07 g/mol  logS: -4.51596  SlogP: 4.1695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048291  Sterimol/B1: 2.8266  Sterimol/B2: 3.09137  Sterimol/B3: 3.92786
  Sterimol/B4: 3.94575  Sterimol/L: 12.6901 
 
 Surface and Volume Properties
  Accessible surface: 409.028  Positive charged surface: 137.923  Negative charged surface: 271.106  Volume: 199.875
  Hydrophobic surface: 251.374  Hydrophilic surface: 157.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.