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PUBCHEM-ZINC05849329

 MMsINC code: MMs03415792
Type: Neutral
Formula: C16H17N3O6
SMILES:   O1C(COC(=O)c2ccccc2)C(O)C(O)C1N1C=CC(=NC1=O)N
InChI:   InChI=1/C16H17N3O6/c17-11-6-7-19(16(23)18-11)14-13(21)12(20)10(25-14)8-24-15(22)9-4-2-1-3-5-9/h1-7,10,12-14,20-21H,8H2,(H2,17,18,23)/t10-,12-,13+,14+/m1/s1

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Potential Energy
Epot(MMFF94)=79.3374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.327 g/mol  logS: -2.45102  SlogP: -0.4034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06364  Sterimol/B1: 3.47362  Sterimol/B2: 3.53846  Sterimol/B3: 3.6549
  Sterimol/B4: 7.33285  Sterimol/L: 16.6711 
 
 Surface and Volume Properties
  Accessible surface: 593.249  Positive charged surface: 364.241  Negative charged surface: 229.008  Volume: 304.75
  Hydrophobic surface: 337.838  Hydrophilic surface: 255.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.