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ENAMINE-ZINC05938284

 MMsINC code: MMs01647317
Type: Neutral
Formula: C16H11BrN2O
SMILES:   Brc1ccccc1NC(=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C16H11BrN2O/c17-12-6-2-4-8-14(12)19-16(20)15-10-9-11-5-1-3-7-13(11)18-15/h1-10H,(H,19,20)

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Potential Energy
Epot(MMFF94)=84.6529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.181 g/mol  logS: -5.18672  SlogP: 4.2496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116281  Sterimol/B1: 2.55983  Sterimol/B2: 3.16311  Sterimol/B3: 4.45137
  Sterimol/B4: 5.00295  Sterimol/L: 16.1875 
 
 Surface and Volume Properties
  Accessible surface: 510.952  Positive charged surface: 228.267  Negative charged surface: 277.15  Volume: 269.125
  Hydrophobic surface: 461.008  Hydrophilic surface: 49.944
 
 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.