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PUBCHEM-ZINC01017393

 MMsINC code: MMs02757929
Type: Neutral
Formula: C13H10Br2N2O
SMILES:   Brc1cc(Br)ccc1C(=O)Nc1nccc(c1)C
InChI:   InChI=1/C13H10Br2N2O/c1-8-4-5-16-12(6-8)17-13(18)10-3-2-9(14)7-11(10)15/h2-7H,1H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=62.7229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.044 g/mol  logS: -5.06269  SlogP: 4.16732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00464158  Sterimol/B1: 2.26755  Sterimol/B2: 2.52547  Sterimol/B3: 2.76437
  Sterimol/B4: 6.50279  Sterimol/L: 16.1654 
 
 Surface and Volume Properties
  Accessible surface: 508.834  Positive charged surface: 219.156  Negative charged surface: 289.679  Volume: 264.25
  Hydrophobic surface: 468.968  Hydrophilic surface: 39.866
 
 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.