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ENAMINE-ZINC05127984

 MMsINC code: MMs01590921
Type: Neutral
Formula: C16H10BrNO
SMILES:   Brc1cc(ccc1)C(=O)\C=C\c1ccc(cc1)C#N
InChI:   InChI=1/C16H10BrNO/c17-15-3-1-2-14(10-15)16(19)9-8-12-4-6-13(11-18)7-5-12/h1-10H/b9-8+

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Potential Energy
Epot(MMFF94)=68.7782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.166 g/mol  logS: -5.40483  SlogP: 4.21688  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.76481e-07  Sterimol/B1: 2.16338  Sterimol/B2: 2.16862  Sterimol/B3: 3.86237
  Sterimol/B4: 6.08107  Sterimol/L: 16.5138 
 
 Surface and Volume Properties
  Accessible surface: 516.742  Positive charged surface: 192.235  Negative charged surface: 324.507  Volume: 264.75
  Hydrophobic surface: 403.959  Hydrophilic surface: 112.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.