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CHEMBRIDGE-ZINC01233901

 MMsINC code: MMs00693188
Type: Neutral
Formula: C16H12Br2N2O
SMILES:   Brc1cc(\N=C\2/c3cc(C)c(Br)cc3NC/2=O)ccc1C
InChI:   InChI=1/C16H12Br2N2O/c1-8-3-4-10(6-12(8)17)19-15-11-5-9(2)13(18)7-14(11)20-16(15)21/h3-7H,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=91.8563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.093 g/mol  logS: -6.46107  SlogP: 4.90134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958443  Sterimol/B1: 3.31976  Sterimol/B2: 4.74944  Sterimol/B3: 5.07448
  Sterimol/B4: 6.34456  Sterimol/L: 12.9748 
 
 Surface and Volume Properties
  Accessible surface: 528.724  Positive charged surface: 219.293  Negative charged surface: 309.431  Volume: 300.625
  Hydrophobic surface: 427.406  Hydrophilic surface: 101.318
 
 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.