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NCID-ZINC01759373

 MMsINC code: MMs02366463
Type: Neutral
Formula: C16H12BrNO
SMILES:   Brc1ccc(cc1)C(=O)CC(C#N)c1ccccc1
InChI:   InChI=1/C16H12BrNO/c17-15-8-6-13(7-9-15)16(19)10-14(11-18)12-4-2-1-3-5-12/h1-9,14H,10H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=55.8081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.182 g/mol  logS: -4.7434  SlogP: 4.32928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678806  Sterimol/B1: 3.20229  Sterimol/B2: 3.22476  Sterimol/B3: 4.52565
  Sterimol/B4: 5.45677  Sterimol/L: 16.0749 
 
 Surface and Volume Properties
  Accessible surface: 513.454  Positive charged surface: 208.63  Negative charged surface: 304.824  Volume: 269.875
  Hydrophobic surface: 429.638  Hydrophilic surface: 83.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.