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MAYBRIDGE-ZINC04344625

 MMsINC code: MMs02169907
Type: Neutral
Formula: C20H19BrFN3O
SMILES:   Brc1c(n[nH]c1NC(=O)c1ccccc1F)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H19BrFN3O/c1-20(2,3)13-10-8-12(9-11-13)17-16(21)18(25-24-17)23-19(26)14-6-4-5-7-15(14)22/h4-11H,1-3H3,(H2,23,24,25,26)

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Potential Energy
Epot(MMFF94)=102.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.294 g/mol  logS: -7.9023  SlogP: 5.5281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020099  Sterimol/B1: 2.51999  Sterimol/B2: 3.16304  Sterimol/B3: 4.31214
  Sterimol/B4: 5.11942  Sterimol/L: 19.8713 
 
 Surface and Volume Properties
  Accessible surface: 626.855  Positive charged surface: 312.716  Negative charged surface: 314.139  Volume: 350.625
  Hydrophobic surface: 492.945  Hydrophilic surface: 133.91
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.