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CHEMDIV-ZINC06920265

 MMsINC code: MMs01063324
Type: Neutral
Formula: C15H16BrN3O2
SMILES:   Brc1c(n[nH]c1NC(=O)CCCC(=O)c1ccccc1)C
InChI:   InChI=1/C15H16BrN3O2/c1-10-14(16)15(19-18-10)17-13(21)9-5-8-12(20)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H2,17,18,19,21)

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Potential Energy
Epot(MMFF94)=55.3949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.216 g/mol  logS: -3.80291  SlogP: 3.47232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00682332  Sterimol/B1: 2.37672  Sterimol/B2: 2.51194  Sterimol/B3: 3.78464
  Sterimol/B4: 4.789  Sterimol/L: 19.5422 
 
 Surface and Volume Properties
  Accessible surface: 573.41  Positive charged surface: 300.138  Negative charged surface: 273.273  Volume: 290.5
  Hydrophobic surface: 458.191  Hydrophilic surface: 115.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.