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CHEMBRIDGE-ZINC00614697

 MMsINC code: MMs00634068
Type: Neutral
Formula: C13H20N4O6
SMILES:   O1C(COC(=O)C(C)(C)C)C(O)C(O)C1n1nc(nc1)C(=O)N
InChI:   InChI=1/C13H20N4O6/c1-13(2,3)12(21)22-4-6-7(18)8(19)11(23-6)17-5-15-10(16-17)9(14)20/h5-8,11,18-19H,4H2,1-3H3,(H2,14,20)/t6-,7-,8-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=105.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.325 g/mol  logS: -0.7493  SlogP: -1.319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929103  Sterimol/B1: 3.03164  Sterimol/B2: 3.95751  Sterimol/B3: 5.12351
  Sterimol/B4: 7.10834  Sterimol/L: 15.5561 
 
 Surface and Volume Properties
  Accessible surface: 586.569  Positive charged surface: 406.194  Negative charged surface: 180.376  Volume: 290.25
  Hydrophobic surface: 264.978  Hydrophilic surface: 321.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00634069
CHEMBRIDGE-ZINC00614697