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PUBCHEM-ZINC04210272

 MMsINC code: MMs03100713
Type: Neutral
Formula: C21H14BrClN2O3
SMILES:   Brc1cc(ccc1)C(=O)N\N=C\c1ccc(OC(=O)c2cc(Cl)ccc2)cc1
InChI:   InChI=1/C21H14BrClN2O3/c22-17-5-1-3-15(11-17)20(26)25-24-13-14-7-9-19(10-8-14)28-21(27)16-4-2-6-18(23)12-16/h1-13H,(H,25,26)/b24-13+

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Potential Energy
Epot(MMFF94)=115.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.711 g/mol  logS: -7.47689  SlogP: 5.0856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211068  Sterimol/B1: 2.37204  Sterimol/B2: 4.09974  Sterimol/B3: 4.91835
  Sterimol/B4: 5.71037  Sterimol/L: 22.7101 
 
 Surface and Volume Properties
  Accessible surface: 704.804  Positive charged surface: 295.429  Negative charged surface: 409.376  Volume: 373.875
  Hydrophobic surface: 598.451  Hydrophilic surface: 106.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.