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NCID-ZINC01586130

 MMsINC code: MMs02242332
Type: Neutral
Formula: C17H19BrClN3O
SMILES:   Brc1c(nn(C(C)(C)C)c1NC(=O)c1ccc(Cl)cc1)C1CC1
InChI:   InChI=1/C17H19BrClN3O/c1-17(2,3)22-15(13(18)14(21-22)10-4-5-10)20-16(23)11-6-8-12(19)9-7-11/h6-10H,4-5H2,1-3H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=114.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.716 g/mol  logS: -5.41738  SlogP: 5.4952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685121  Sterimol/B1: 2.35327  Sterimol/B2: 3.15248  Sterimol/B3: 4.74789
  Sterimol/B4: 7.52639  Sterimol/L: 16.979 
 
 Surface and Volume Properties
  Accessible surface: 595.452  Positive charged surface: 285.122  Negative charged surface: 310.329  Volume: 333.375
  Hydrophobic surface: 481.265  Hydrophilic surface: 114.187
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.