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NCID-ZINC04973051

 MMsINC code: MMs02421938
Type: Neutral
Formula: C13H17N3O6
SMILES:   O1CC2OC(OC2C1c1n[nH]c(C(=O)N)c1C(OC)=O)(C)C
InChI:   InChI=1/C13H17N3O6/c1-13(2)21-5-4-20-10(9(5)22-13)7-6(12(18)19-3)8(11(14)17)16-15-7/h5,9-10H,4H2,1-3H3,(H2,14,17)(H,15,16)/t5-,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=77.6057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.294 g/mol  logS: -2.17015  SlogP: -0.0179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170736  Sterimol/B1: 2.03066  Sterimol/B2: 4.48509  Sterimol/B3: 5.81232
  Sterimol/B4: 6.33628  Sterimol/L: 14.2346 
 
 Surface and Volume Properties
  Accessible surface: 530.306  Positive charged surface: 368.714  Negative charged surface: 161.593  Volume: 266.75
  Hydrophobic surface: 269.833  Hydrophilic surface: 260.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.