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PUBCHEM-ZINC04372552

 MMsINC code: MMs03117095
Type: Neutral
Formula: C21H15BrN2O4
SMILES:   Brc1cc(ccc1)C(Oc1ccc(cc1)\C=N\NC(=O)c1ccc(O)cc1)=O
InChI:   InChI=1/C21H15BrN2O4/c22-17-3-1-2-16(12-17)21(27)28-19-10-4-14(5-11-19)13-23-24-20(26)15-6-8-18(25)9-7-15/h1-13,25H,(H,24,26)/b23-13+

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Potential Energy
Epot(MMFF94)=120.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.265 g/mol  logS: -6.38065  SlogP: 4.1378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210374  Sterimol/B1: 2.3637  Sterimol/B2: 4.08604  Sterimol/B3: 4.35345
  Sterimol/B4: 5.92406  Sterimol/L: 23.2723 
 
 Surface and Volume Properties
  Accessible surface: 695.223  Positive charged surface: 333.008  Negative charged surface: 362.215  Volume: 364.25
  Hydrophobic surface: 536.78  Hydrophilic surface: 158.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.