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PUBCHEM-ZINC04533924

 MMsINC code: MMs03130834
Type: Neutral
Formula: C17H19N3O7
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C17H19N3O7/c1-26-10-4-2-9(3-5-10)15(24)18-12-6-7-20(17(25)19-12)16-14(23)13(22)11(8-21)27-16/h2-7,11,13-14,16,21-23H,8H2,1H3,(H,18,19,24,25)/t11-,13+,14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.353 g/mol  logS: -2.17201  SlogP: -0.7882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261115  Sterimol/B1: 3.01968  Sterimol/B2: 3.50743  Sterimol/B3: 3.79483
  Sterimol/B4: 5.98959  Sterimol/L: 19.1684 
 
 Surface and Volume Properties
  Accessible surface: 608.341  Positive charged surface: 404.55  Negative charged surface: 203.791  Volume: 324
  Hydrophobic surface: 366.813  Hydrophilic surface: 241.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.