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CHEMBRIDGE-ZINC00669837

 MMsINC code: MMs00638903
Type: Neutral
Formula: C16H14BrClN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2cc(Cl)ccc2)c(OC)cc1OC
InChI:   InChI=1/C16H14BrClN2O3/c1-22-14-8-15(23-2)13(17)7-11(14)9-19-20-16(21)10-4-3-5-12(18)6-10/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)=110.058 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: 0.00425472  Sterimol/B1: 2.25872  Sterimol/B2: 2.37283  Sterimol/B3: 2.3833
  Sterimol/B4: 8.25034  Sterimol/L: 18.383 
 
 Surface and Volume Properties
  Accessible surface: 604.887  Positive charged surface: 327.882  Negative charged surface: 277.005  Volume: 317.625
  Hydrophobic surface: 533.595  Hydrophilic surface: 71.292
 
 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.