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PUBCHEM-ZINC05849324

 MMsINC code: MMs03415791
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)=91.1231 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: 0.0843784  Sterimol/B1: 3.22239  Sterimol/B2: 3.30747  Sterimol/B3: 3.91549
  Sterimol/B4: 7.83345  Sterimol/L: 16.3922 
 
 Surface and Volume Properties
  Accessible surface: 591.636  Positive charged surface: 366.755  Negative charged surface: 224.88  Volume: 304.625
  Hydrophobic surface: 345.565  Hydrophilic surface: 246.071
 
 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.