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MDPI-ZINC04293428

 MMsINC code: MMs02187285
Type: Neutral
Formula: C16H8Br2N2O2
SMILES:   Brc1cc2N\C(=C\3/c4c(NC/3=O)cc(Br)cc4)\C(=O)c2cc1
InChI:   InChI=1/C16H8Br2N2O2/c17-7-1-3-9-11(5-7)20-16(22)13(9)14-15(21)10-4-2-8(18)6-12(10)19-14/h1-6,19H,(H,20,22)/b14-13-

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Potential Energy
Epot(MMFF94)=99.3733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.06 g/mol  logS: -6.51566  SlogP: 4.1832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00147976  Sterimol/B1: 2.24579  Sterimol/B2: 2.36691  Sterimol/B3: 2.55606
  Sterimol/B4: 6.95228  Sterimol/L: 17.5263 
 
 Surface and Volume Properties
  Accessible surface: 528.923  Positive charged surface: 197.72  Negative charged surface: 331.204  Volume: 294.125
  Hydrophobic surface: 410.924  Hydrophilic surface: 117.999
 
 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.