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IBS-ZINC02202486

 MMsINC code: MMs01801155
Type: Neutral
Formula: C22H15Br2N3O
SMILES:   Brc1ccc(cc1)\C=N\NC(=O)c1[nH]c2c(cc(Br)cc2)c1-c1ccccc1
InChI:   InChI=1/C22H15Br2N3O/c23-16-8-6-14(7-9-16)13-25-27-22(28)21-20(15-4-2-1-3-5-15)18-12-17(24)10-11-19(18)26-21/h1-13,26H,(H,27,28)/b25-13+

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Potential Energy
Epot(MMFF94)=95.6255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.19 g/mol  logS: -8.58813  SlogP: 6.1238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232891  Sterimol/B1: 2.56036  Sterimol/B2: 3.41376  Sterimol/B3: 3.43147
  Sterimol/B4: 10.082  Sterimol/L: 21.0766 
 
 Surface and Volume Properties
  Accessible surface: 704.687  Positive charged surface: 291.607  Negative charged surface: 408.395  Volume: 391.5
  Hydrophobic surface: 620.459  Hydrophilic surface: 84.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.