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PUBCHEM-ZINC06578484

 MMsINC code: MMs03806053
Type: Neutral
Formula: C16H10BrNO2
SMILES:   Brc1cc\2c(NC(=O)/C/2=C/C(=O)c2ccccc2)cc1
InChI:   InChI=1/C16H10BrNO2/c17-11-6-7-14-12(8-11)13(16(20)18-14)9-15(19)10-4-2-1-3-5-10/h1-9H,(H,18,20)/b13-9+

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Potential Energy
Epot(MMFF94)=92.5615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.165 g/mol  logS: -5.41442  SlogP: 3.6675  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0136632  Sterimol/B1: 2.59872  Sterimol/B2: 2.75648  Sterimol/B3: 5.57751
  Sterimol/B4: 5.87336  Sterimol/L: 14.6377 
 
 Surface and Volume Properties
  Accessible surface: 500.122  Positive charged surface: 212.186  Negative charged surface: 287.936  Volume: 263.875
  Hydrophobic surface: 403.407  Hydrophilic surface: 96.715
 
 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.