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OAKWOOD-ZINC02528672

 MMsINC code: MMs02544497
Type: Ionized
Formula: C13H19N4O5-
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)/p-1

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Potential Energy
Epot(MMFF94)=0.784634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.318 g/mol  logS: -1.57107  SlogP: -0.0039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229468  Sterimol/B1: 2.39562  Sterimol/B2: 3.2261  Sterimol/B3: 4.90033
  Sterimol/B4: 5.43222  Sterimol/L: 19.3595 
 
 Surface and Volume Properties
  Accessible surface: 580.411  Positive charged surface: 381.902  Negative charged surface: 198.51  Volume: 286.5
  Hydrophobic surface: 306.482  Hydrophilic surface: 273.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02544496
OAKWOOD-ZINC02528672