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MDPI-ZINC04268066

 MMsINC code: MMs02186364
Type: Neutral
Formula: C16H8Br2N2O2
SMILES:   Brc1cc2c(N\C(=C/3\Nc4c(cc(Br)cc4)C\3=O)\C2=O)cc1
InChI:   InChI=1/C16H8Br2N2O2/c17-7-1-3-11-9(5-7)15(21)13(19-11)14-16(22)10-6-8(18)2-4-12(10)20-14/h1-6,19-20H/b14-13-

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Potential Energy
Epot(MMFF94)=113.184 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: 2.97827e-07  Sterimol/B1: 2.16686  Sterimol/B2: 2.16702  Sterimol/B3: 3.18294
  Sterimol/B4: 4.9857  Sterimol/L: 18.4023 
 
 Surface and Volume Properties
  Accessible surface: 546.475  Positive charged surface: 215.155  Negative charged surface: 331.321  Volume: 294.875
  Hydrophobic surface: 441.388  Hydrophilic surface: 105.087
 
 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.