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PUBCHEM-ZINC05542921

 MMsINC code: MMs03302593
Type: Neutral
Formula: C17H17N3O7
SMILES:   O1C(CO)C(O)C(O)C(O)C1N1C(=O)C(C#N)=C(NC1=O)c1ccccc1
InChI:   InChI=1/C17H17N3O7/c18-6-9-11(8-4-2-1-3-5-8)19-17(26)20(15(9)25)16-14(24)13(23)12(22)10(7-21)27-16/h1-5,10,12-14,16,21-24H,7H2,(H,19,26)/t10-,12+,13+,14+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=94.4363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.337 g/mol  logS: -2.12277  SlogP: -1.72702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744092  Sterimol/B1: 3.3581  Sterimol/B2: 3.68436  Sterimol/B3: 4.41261
  Sterimol/B4: 5.24353  Sterimol/L: 16.2002 
 
 Surface and Volume Properties
  Accessible surface: 575.861  Positive charged surface: 368.37  Negative charged surface: 207.492  Volume: 318.75
  Hydrophobic surface: 285.102  Hydrophilic surface: 290.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.