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PUBCHEM-ZINC05114248

 MMsINC code: MMs03202339
Type: Neutral
Formula: C11H15N3O4
SMILES:   O=C1NC(=NC(=C1)CC(O)=O)NC(=O)C(C)(C)C
InChI:   InChI=1/C11H15N3O4/c1-11(2,3)9(18)14-10-12-6(5-8(16)17)4-7(15)13-10/h4H,5H2,1-3H3,(H,16,17)(H2,12,13,14,15,18)

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Potential Energy
Epot(MMFF94)=9.47724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.258 g/mol  logS: -1.68436  SlogP: -0.0069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922024  Sterimol/B1: 2.79372  Sterimol/B2: 3.19014  Sterimol/B3: 3.92327
  Sterimol/B4: 7.24766  Sterimol/L: 12.4108 
 
 Surface and Volume Properties
  Accessible surface: 473.554  Positive charged surface: 303.509  Negative charged surface: 170.045  Volume: 228.5
  Hydrophobic surface: 207.662  Hydrophilic surface: 265.892
 
 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


MMs03202340
PUBCHEM-ZINC05114248