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PUBCHEM-ZINC04366472

 MMsINC code: MMs03116773
Type: Neutral
Formula: C21H14BrClN2O3
SMILES:   Brc1cc(ccc1)C(Oc1ccc(cc1)\C=N\NC(=O)c1ccc(Cl)cc1)=O
InChI:   InChI=1/C21H14BrClN2O3/c22-17-3-1-2-16(12-17)21(27)28-19-10-4-14(5-11-19)13-24-25-20(26)15-6-8-18(23)9-7-15/h1-13H,(H,25,26)/b24-13+

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Potential Energy
Epot(MMFF94)=118.713 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: 0.0213736  Sterimol/B1: 2.3626  Sterimol/B2: 4.05745  Sterimol/B3: 4.3803
  Sterimol/B4: 5.94199  Sterimol/L: 23.9093 
 
 Surface and Volume Properties
  Accessible surface: 705.329  Positive charged surface: 295.915  Negative charged surface: 409.414  Volume: 373.625
  Hydrophobic surface: 598.976  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.