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PUBCHEM-ZINC05385819

 MMsINC code: MMs03254725
Type: Neutral
Formula: C15H19N3O9
SMILES:   O1C(C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N1N=CC(=O)NC1=O
InChI:   InChI=1/C15H19N3O9/c1-6-11(25-7(2)19)12(26-8(3)20)13(27-9(4)21)14(24-6)18-15(23)17-10(22)5-16-18/h5-6,11-14H,1-4H3,(H,17,22,23)/t6-,11-,12+,13+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=80.8472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.329 g/mol  logS: -2.01974  SlogP: -0.9361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153857  Sterimol/B1: 2.38873  Sterimol/B2: 4.06745  Sterimol/B3: 4.28029
  Sterimol/B4: 8.46496  Sterimol/L: 15.4256 
 
 Surface and Volume Properties
  Accessible surface: 594.971  Positive charged surface: 374.514  Negative charged surface: 220.457  Volume: 324.25
  Hydrophobic surface: 354.88  Hydrophilic surface: 240.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.