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MDPI-ZINC04268037

 MMsINC code: MMs02186353
Type: Neutral
Formula: C16H8Br2N2O2
SMILES:   Brc1cc2N\C(=C\3/Nc4c(ccc(Br)c4)C/3=O)\C(=O)c2cc1
InChI:   InChI=1/C16H8Br2N2O2/c17-7-1-3-9-11(5-7)19-13(15(9)21)14-16(22)10-4-2-8(18)6-12(10)20-14/h1-6,19-20H/b14-13+

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Potential Energy
Epot(MMFF94)=104.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.06 g/mol  logS: -6.49734  SlogP: 4.3398  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.69134e-07  Sterimol/B1: 2.16676  Sterimol/B2: 2.16781  Sterimol/B3: 3.41007
  Sterimol/B4: 4.90824  Sterimol/L: 18.1232 
 
 Surface and Volume Properties
  Accessible surface: 549.943  Positive charged surface: 210.257  Negative charged surface: 339.686  Volume: 296.375
  Hydrophobic surface: 441.049  Hydrophilic surface: 108.894
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.