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CHEMBRIDGE-ZINC04196345

 MMsINC code: MMs00765839
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+/m0/s1

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Potential Energy
Epot(MMFF94)=111.817 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: 0.106125  Sterimol/B1: 3.76481  Sterimol/B2: 4.3135  Sterimol/B3: 5.35123
  Sterimol/B4: 6.29657  Sterimol/L: 14.3588 
 
 Surface and Volume Properties
  Accessible surface: 578.858  Positive charged surface: 408.23  Negative charged surface: 170.628  Volume: 289.25
  Hydrophobic surface: 268.369  Hydrophilic surface: 310.489
 
 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: no related molecules available.