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CHEMSTAR-ZINC04017798

 MMsINC code: MMs01088302
Type: Neutral
Formula: C15H13BrN2O4
SMILES:   Brc1cc(ccc1)/C(=N\NC(=O)c1cc(O)c(O)c(O)c1)/C
InChI:   InChI=1/C15H13BrN2O4/c1-8(9-3-2-4-11(16)5-9)17-18-15(22)10-6-12(19)14(21)13(20)7-10/h2-7,19-21H,1H3,(H,18,22)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.183 g/mol  logS: -3.84885  SlogP: 2.7199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00513401  Sterimol/B1: 2.24922  Sterimol/B2: 2.40549  Sterimol/B3: 2.50564
  Sterimol/B4: 6.17596  Sterimol/L: 17.7172 
 
 Surface and Volume Properties
  Accessible surface: 562.32  Positive charged surface: 269.029  Negative charged surface: 293.291  Volume: 287.25
  Hydrophobic surface: 363.074  Hydrophilic surface: 199.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.