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ASINEX-ZINC00662824

 MMsINC code: MMs00146706
Type: Neutral
Formula: C16H15BrN2O5
SMILES:   Brc1cc(\C=N\NC(=O)c2cc(O)cc(O)c2)c(OC)cc1OC
InChI:   InChI=1/C16H15BrN2O5/c1-23-14-7-15(24-2)13(17)5-10(14)8-18-19-16(22)9-3-11(20)6-12(21)4-9/h3-8,20-21H,1-2H3,(H,19,22)/b18-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.209 g/mol  logS: -4.0054  SlogP: 2.6414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00530926  Sterimol/B1: 2.25273  Sterimol/B2: 2.36733  Sterimol/B3: 2.42024
  Sterimol/B4: 8.22696  Sterimol/L: 18.3811 
 
 Surface and Volume Properties
  Accessible surface: 613.984  Positive charged surface: 382.607  Negative charged surface: 231.378  Volume: 316.5
  Hydrophobic surface: 439.763  Hydrophilic surface: 174.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00146707
ASINEX-ZINC00662824