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NCID-ZINC05328293

 MMsINC code: MMs02451441
Type: Neutral
Formula: C15H12BrNO2
SMILES:   Brc1c2c3c(cc1)C(=O)N(C(C)C)C(=O)c3ccc2
InChI:   InChI=1/C15H12BrNO2/c1-8(2)17-14(18)10-5-3-4-9-12(16)7-6-11(13(9)10)15(17)19/h3-8H,1-2H3

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Potential Energy
Epot(MMFF94)=59.1946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.17 g/mol  logS: -5.55742  SlogP: 3.6067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720598  Sterimol/B1: 2.37456  Sterimol/B2: 4.87468  Sterimol/B3: 4.88138
  Sterimol/B4: 5.03206  Sterimol/L: 13.3983 
 
 Surface and Volume Properties
  Accessible surface: 470.295  Positive charged surface: 217.171  Negative charged surface: 242.053  Volume: 257.125
  Hydrophobic surface: 377.632  Hydrophilic surface: 92.663
 
 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.