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MAYBRIDGE-ZINC00089213

 MMsINC code: MMs02129891
Type: Neutral
Formula: C7H6Br2FN3S
SMILES:   Brc1cc(F)cc(Br)c1NC(=S)NN
InChI:   InChI=1/C7H6Br2FN3S/c8-4-1-3(10)2-5(9)6(4)12-7(14)13-11/h1-2H,11H2,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=65.4628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.018 g/mol  logS: -5.02494  SlogP: 2.5108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868364  Sterimol/B1: 2.53983  Sterimol/B2: 3.93157  Sterimol/B3: 4.72134
  Sterimol/B4: 6.0664  Sterimol/L: 11.9894 
 
 Surface and Volume Properties
  Accessible surface: 417.127  Positive charged surface: 131.278  Negative charged surface: 285.848  Volume: 213.375
  Hydrophobic surface: 267.838  Hydrophilic surface: 149.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.