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CHEMBRIDGE-ZINC04685132

 MMsINC code: MMs00776627
Type: Neutral
Formula: C17H17BrN2O3
SMILES:   Brc1ccc(OCC(O\N=C(\N)/c2ccc(cc2)C)=O)cc1C
InChI:   InChI=1/C17H17BrN2O3/c1-11-3-5-13(6-4-11)17(19)20-23-16(21)10-22-14-7-8-15(18)12(2)9-14/h3-9H,10H2,1-2H3,(H2,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.238 g/mol  logS: -5.72983  SlogP: 3.30844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00397391  Sterimol/B1: 2.51234  Sterimol/B2: 2.51343  Sterimol/B3: 2.79511
  Sterimol/B4: 5.78359  Sterimol/L: 20.9608 
 
 Surface and Volume Properties
  Accessible surface: 625.066  Positive charged surface: 325.331  Negative charged surface: 299.735  Volume: 317.125
  Hydrophobic surface: 506.94  Hydrophilic surface: 118.126
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.