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PUBCHEM-ZINC05498848

 MMsINC code: MMs03287601
Type: Neutral
Formula: C13H19N3O4
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1[nH+]cc([O-])cc1)C(=O)N
InChI:   InChI=1/C13H19N3O4/c1-13(2,3)20-12(19)16-10(11(14)18)6-8-4-5-9(17)7-15-8/h4-5,7,10,17H,6H2,1-3H3,(H2,14,18)(H,16,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=49.0523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.312 g/mol  logS: -1.69838  SlogP: 0.56557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125441  Sterimol/B1: 2.10476  Sterimol/B2: 4.80406  Sterimol/B3: 5.1263
  Sterimol/B4: 7.35232  Sterimol/L: 12.5692 
 
 Surface and Volume Properties
  Accessible surface: 522.287  Positive charged surface: 330.601  Negative charged surface: 191.686  Volume: 264.25
  Hydrophobic surface: 260.683  Hydrophilic surface: 261.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  Chiral centers: 1
 
 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.