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CHEMBLOCK-ZINC01444650

 MMsINC code: MMs00527929
Type: Neutral
Formula: C16H14BrN3O4
SMILES:   Brc1cc(cnc1)C(=O)N\N=C\c1cc(OC)c(OC(=O)C)cc1
InChI:   InChI=1/C16H14BrN3O4/c1-10(21)24-14-4-3-11(5-15(14)23-2)7-19-20-16(22)12-6-13(17)9-18-8-12/h3-9H,1-2H3,(H,20,22)/b19-7+

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Potential Energy
Epot(MMFF94)=110.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.209 g/mol  logS: -3.7743  SlogP: 2.5419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101622  Sterimol/B1: 2.45997  Sterimol/B2: 2.87387  Sterimol/B3: 3.09857
  Sterimol/B4: 6.91701  Sterimol/L: 20.1766 
 
 Surface and Volume Properties
  Accessible surface: 626.834  Positive charged surface: 362.843  Negative charged surface: 263.991  Volume: 317.25
  Hydrophobic surface: 488.886  Hydrophilic surface: 137.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.