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NCID-ZINC06010221

 MMsINC code: MMs02516962
Type: Neutral
Formula: C14H20N4O7
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1nc(nc1C)N
InChI:   InChI=1/C14H20N4O7/c1-6-16-14(15)17-18(6)13-12(25-9(4)21)11(24-8(3)20)10(5-22-13)23-7(2)19/h10-13H,5H2,1-4H3,(H2,15,17)/t10-,11-,12+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=48.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.335 g/mol  logS: -1.6111  SlogP: -0.41188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.416175  Sterimol/B1: 2.9114  Sterimol/B2: 4.34453  Sterimol/B3: 6.57244
  Sterimol/B4: 6.74295  Sterimol/L: 13.5858 
 
 Surface and Volume Properties
  Accessible surface: 594.056  Positive charged surface: 378.381  Negative charged surface: 215.675  Volume: 308.125
  Hydrophobic surface: 381.949  Hydrophilic surface: 212.107
 
 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.