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ENAMINE-ZINC05128721

 MMsINC code: MMs01591387
Type: Neutral
Formula: C16H10BrNO
SMILES:   Brc1ccccc1C(=O)\C=C\c1ccc(cc1)C#N
InChI:   InChI=1/C16H10BrNO/c17-15-4-2-1-3-14(15)16(19)10-9-12-5-7-13(11-18)8-6-12/h1-10H/b10-9+

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Potential Energy
Epot(MMFF94)=83.6863 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: 2.68274e-07  Sterimol/B1: 2.16273  Sterimol/B2: 2.16927  Sterimol/B3: 2.56296
  Sterimol/B4: 6.82261  Sterimol/L: 16.5611 
 
 Surface and Volume Properties
  Accessible surface: 505.778  Positive charged surface: 201.42  Negative charged surface: 304.358  Volume: 263.875
  Hydrophobic surface: 408.105  Hydrophilic surface: 97.673
 
 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.