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ASINEX-ZINC00668256

 MMsINC code: MMs00147252
Type: Neutral
Formula: C16H15BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2ccccc2)c(OC)cc1OC
InChI:   InChI=1/C16H15BrN2O3/c1-21-14-9-15(22-2)13(17)8-12(14)10-18-19-16(20)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,19,20)/b18-10+

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Potential Energy
Epot(MMFF94)=112.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.211 g/mol  logS: -4.7293  SlogP: 3.2302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00427265  Sterimol/B1: 2.25307  Sterimol/B2: 2.37308  Sterimol/B3: 2.38378
  Sterimol/B4: 8.22831  Sterimol/L: 18.3756 
 
 Surface and Volume Properties
  Accessible surface: 583.386  Positive charged surface: 352.863  Negative charged surface: 230.523  Volume: 303.25
  Hydrophobic surface: 512.151  Hydrophilic surface: 71.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.