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NCID-ZINC04896187

 MMsINC code: MMs02413298
Type: Neutral
Formula: C13H19N3O7
SMILES:   O1C(CO)C(O)C(O)C1N1C=C(N2CCOCC2)C(=O)NC1=O
InChI:   InChI=1/C13H19N3O7/c17-6-8-9(18)10(19)12(23-8)16-5-7(11(20)14-13(16)21)15-1-3-22-4-2-15/h5,8-10,12,17-19H,1-4,6H2,(H,14,20,21)/t8-,9+,10+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.309 g/mol  logS: -0.12657  SlogP: -2.8492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142034  Sterimol/B1: 3.00517  Sterimol/B2: 4.37908  Sterimol/B3: 4.97265
  Sterimol/B4: 6.02374  Sterimol/L: 12.3795 
 
 Surface and Volume Properties
  Accessible surface: 528.224  Positive charged surface: 413.729  Negative charged surface: 114.495  Volume: 278.375
  Hydrophobic surface: 273.287  Hydrophilic surface: 254.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.