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ASINEX-ZINC00364399

 MMsINC code: MMs00124665
Type: Neutral
Formula: C14H9BrN2O
SMILES:   Brc1ccc(\N=C\2/c3c(NC/2=O)cccc3)cc1
InChI:   InChI=1/C14H9BrN2O/c15-9-5-7-10(8-6-9)16-13-11-3-1-2-4-12(11)17-14(13)18/h1-8H,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=82.9372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.143 g/mol  logS: -5.04974  SlogP: 3.522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029418  Sterimol/B1: 2.54072  Sterimol/B2: 2.55747  Sterimol/B3: 2.94865
  Sterimol/B4: 5.39663  Sterimol/L: 15.6765 
 
 Surface and Volume Properties
  Accessible surface: 474.922  Positive charged surface: 217.027  Negative charged surface: 257.895  Volume: 240
  Hydrophobic surface: 398.606  Hydrophilic surface: 76.316
 
 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.