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NCID-ZINC05699285

 MMsINC code: MMs02486192
Type: Neutral
Formula: C16H6Br4N2O2
SMILES:   Brc1cc(Br)cc2c1N\C(=C/1\Nc3c(cc(Br)cc3Br)C\1=O)\C2=O
InChI:   InChI=1/C16H6Br4N2O2/c17-5-1-7-11(9(19)3-5)21-13(15(7)23)14-16(24)8-2-6(18)4-10(20)12(8)22-14/h1-4,21-22H/b14-13-

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Potential Energy
Epot(MMFF94)=115.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 577.852 g/mol  logS: -8.67812  SlogP: 5.8648  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.14825e-07  Sterimol/B1: 2.16519  Sterimol/B2: 2.1698  Sterimol/B3: 2.82874
  Sterimol/B4: 6.8306  Sterimol/L: 18.4024 
 
 Surface and Volume Properties
  Accessible surface: 615.575  Positive charged surface: 154.046  Negative charged surface: 461.529  Volume: 346.875
  Hydrophobic surface: 527.508  Hydrophilic surface: 88.067
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.