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NCID-ZINC06040229

 MMsINC code: MMs02518469
Type: Neutral
Formula: C17H21N3O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C17H21N3O6/c1-25-11-4-2-10(3-5-11)8-18-13-6-7-20(17(24)19-13)16-15(23)14(22)12(9-21)26-16/h2-7,12,14-16,21-23H,8-9H2,1H3,(H,18,19,24)/t12-,14+,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.37 g/mol  logS: -1.7847  SlogP: -0.162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047428  Sterimol/B1: 2.7781  Sterimol/B2: 3.73948  Sterimol/B3: 5.04882
  Sterimol/B4: 5.40692  Sterimol/L: 19.982 
 
 Surface and Volume Properties
  Accessible surface: 634.827  Positive charged surface: 443.347  Negative charged surface: 191.48  Volume: 326.75
  Hydrophobic surface: 412.1  Hydrophilic surface: 222.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.