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PUBCHEM-ZINC00682592

 MMsINC code: MMs02726865
Type: Neutral
Formula: C13H10Br2N2O
SMILES:   Brc1cc(Br)ccc1C(=O)Nc1ncc(cc1)C
InChI:   InChI=1/C13H10Br2N2O/c1-8-2-5-12(16-7-8)17-13(18)10-4-3-9(14)6-11(10)15/h2-7H,1H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=63.2595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.044 g/mol  logS: -4.74924  SlogP: 4.16732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00427514  Sterimol/B1: 2.23427  Sterimol/B2: 2.49843  Sterimol/B3: 4.32248
  Sterimol/B4: 4.88156  Sterimol/L: 16.5978 
 
 Surface and Volume Properties
  Accessible surface: 512.156  Positive charged surface: 218.585  Negative charged surface: 293.571  Volume: 265
  Hydrophobic surface: 471.939  Hydrophilic surface: 40.217
 
 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.