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PUBCHEM-ZINC06521951

 MMsINC code: MMs03780345
Type: Neutral
Formula: C15H13BrN2O4
SMILES:   Brc1cc(O)c(cc1)C(=O)N\N=C\c1c(cc(O)cc1O)C
InChI:   InChI=1/C15H13BrN2O4/c1-8-4-10(19)6-14(21)12(8)7-17-18-15(22)11-3-2-9(16)5-13(11)20/h2-7,19-21H,1H3,(H,18,22)/b17-7+

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Potential Energy
Epot(MMFF94)=105.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.183 g/mol  logS: -4.01661  SlogP: 2.63822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00527969  Sterimol/B1: 1.97786  Sterimol/B2: 2.16841  Sterimol/B3: 2.48881
  Sterimol/B4: 6.74626  Sterimol/L: 18.3733 
 
 Surface and Volume Properties
  Accessible surface: 559.575  Positive charged surface: 290.913  Negative charged surface: 268.662  Volume: 287.5
  Hydrophobic surface: 371.847  Hydrophilic surface: 187.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.