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PUBCHEM-ZINC00657618

 MMsINC code: MMs02721908
Type: Neutral
Formula: C16H14BrClN2O3
SMILES:   Brc1cc(C(=O)N\N=C\c2cc(Cl)c(OC)cc2)c(OC)cc1
InChI:   InChI=1/C16H14BrClN2O3/c1-22-14-6-4-11(17)8-12(14)16(21)20-19-9-10-3-5-15(23-2)13(18)7-10/h3-9H,1-2H3,(H,20,21)/b19-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.656 g/mol  logS: -5.46359  SlogP: 3.8836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00355034  Sterimol/B1: 2.37439  Sterimol/B2: 2.37704  Sterimol/B3: 2.62752
  Sterimol/B4: 8.94851  Sterimol/L: 18.5213 
 
 Surface and Volume Properties
  Accessible surface: 621.19  Positive charged surface: 335.817  Negative charged surface: 285.372  Volume: 319.75
  Hydrophobic surface: 543.519  Hydrophilic surface: 77.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.