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PUBCHEM-ZINC06219932

 MMsINC code: MMs03617755
Type: Neutral
Formula: C14H11BrN2O5
SMILES:   Brc1cc(ccc1O)\C=N\NC(=O)c1cc(O)c(O)c(O)c1
InChI:   InChI=1/C14H11BrN2O5/c15-9-3-7(1-2-10(9)18)6-16-17-14(22)8-4-11(19)13(21)12(20)5-8/h1-6,18-21H,(H,17,22)/b16-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.155 g/mol  logS: -3.18074  SlogP: 2.0354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00374028  Sterimol/B1: 2.21658  Sterimol/B2: 2.24624  Sterimol/B3: 2.86787
  Sterimol/B4: 6.65194  Sterimol/L: 17.6419 
 
 Surface and Volume Properties
  Accessible surface: 557.502  Positive charged surface: 282.45  Negative charged surface: 275.052  Volume: 279.375
  Hydrophobic surface: 297.94  Hydrophilic surface: 259.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.