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NCID-ZINC06041234

 MMsINC code: MMs02519437
Type: Neutral
Formula: C16H8Br2N2O2
SMILES:   Brc1cc2c(N\C(=C\3/c4cc(Br)ccc4NC/3=O)\C2=O)cc1
InChI:   InChI=1/C16H8Br2N2O2/c17-7-1-3-11-9(5-7)13(16(22)20-11)14-15(21)10-6-8(18)2-4-12(10)19-14/h1-6,19H,(H,20,22)/b14-13-

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Potential Energy
Epot(MMFF94)=97.7456 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: 0.00151556  Sterimol/B1: 2.29191  Sterimol/B2: 2.37749  Sterimol/B3: 4.77983
  Sterimol/B4: 6.28038  Sterimol/L: 15.4603 
 
 Surface and Volume Properties
  Accessible surface: 527.898  Positive charged surface: 199.199  Negative charged surface: 328.699  Volume: 292.25
  Hydrophobic surface: 409.775  Hydrophilic surface: 118.123
 
 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.