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NCID-ZINC01586129

 MMsINC code: MMs02242331
Type: Neutral
Formula: C17H19BrFN3O
SMILES:   Brc1c(nn(C(C)(C)C)c1NC(=O)c1ccccc1F)C1CC1
InChI:   InChI=1/C17H19BrFN3O/c1-17(2,3)22-15(13(18)14(21-22)10-8-9-10)20-16(23)11-6-4-5-7-12(11)19/h4-7,10H,8-9H2,1-3H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=113.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.261 g/mol  logS: -4.97807  SlogP: 4.9809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703603  Sterimol/B1: 2.35208  Sterimol/B2: 3.14985  Sterimol/B3: 4.74614
  Sterimol/B4: 7.51922  Sterimol/L: 15.7667 
 
 Surface and Volume Properties
  Accessible surface: 570.12  Positive charged surface: 300.31  Negative charged surface: 269.81  Volume: 321.125
  Hydrophobic surface: 457.837  Hydrophilic surface: 112.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.