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ASINEX-ZINC04697119

 MMsINC code: MMs00360733
Type: Neutral
Formula: C16H12BrN3O
SMILES:   Brc1ccc(cc1)-c1n[nH]c(NC(=O)c2ccccc2)c1
InChI:   InChI=1/C16H12BrN3O/c17-13-8-6-11(7-9-13)14-10-15(20-19-14)18-16(21)12-4-2-1-3-5-12/h1-10H,(H2,18,19,20,21)

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Potential Energy
Epot(MMFF94)=80.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.196 g/mol  logS: -5.58774  SlogP: 4.0915  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.49332e-07  Sterimol/B1: 2.16166  Sterimol/B2: 2.17034  Sterimol/B3: 3.75441
  Sterimol/B4: 5.32296  Sterimol/L: 18.4423 
 
 Surface and Volume Properties
  Accessible surface: 539.109  Positive charged surface: 231.742  Negative charged surface: 307.367  Volume: 284.875
  Hydrophobic surface: 441.684  Hydrophilic surface: 97.425
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.