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NCID-ZINC04933709

 MMsINC code: MMs02416708
Type: Neutral
Formula: C15H19N3O8
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N1C=CC(=NC1=O)N
InChI:   InChI=1/C15H19N3O8/c1-7(19)23-6-10-12(24-8(2)20)13(25-9(3)21)14(26-10)18-5-4-11(16)17-15(18)22/h4-5,10,12-14H,6H2,1-3H3,(H2,16,17,22)/t10-,12-,13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.33 g/mol  logS: -1.92662  SlogP: -0.5557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291365  Sterimol/B1: 3.283  Sterimol/B2: 5.24913  Sterimol/B3: 5.83239
  Sterimol/B4: 7.25345  Sterimol/L: 14.9486 
 
 Surface and Volume Properties
  Accessible surface: 592.099  Positive charged surface: 372.378  Negative charged surface: 219.721  Volume: 316.5
  Hydrophobic surface: 357.136  Hydrophilic surface: 234.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.