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OAKWOOD-ZINC02528672

 MMsINC code: MMs02544496
Type: Neutral
Formula: C13H20N4O5
SMILES:   O(C(C)(C)C)C(=O)NCCC(=O)Nc1nc(n(c1)C)C(O)=O
InChI:   InChI=1/C13H20N4O5/c1-13(2,3)22-12(21)14-6-5-9(18)15-8-7-17(4)10(16-8)11(19)20/h7H,5-6H2,1-4H3,(H,14,21)(H,15,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=22.7653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.326 g/mol  logS: -1.31062  SlogP: 1.3308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217418  Sterimol/B1: 2.37488  Sterimol/B2: 3.46024  Sterimol/B3: 4.59832
  Sterimol/B4: 4.87436  Sterimol/L: 19.5821 
 
 Surface and Volume Properties
  Accessible surface: 579.929  Positive charged surface: 411.683  Negative charged surface: 168.246  Volume: 286.875
  Hydrophobic surface: 294.208  Hydrophilic surface: 285.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02544497
OAKWOOD-ZINC02528672