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PUBCHEM-ZINC05503934

 MMsINC code: MMs03290520
Type: Neutral
Formula: C8H11N3O3
SMILES:   O=C1N=C(NC(=C1)C)NC(C(O)=O)C
InChI:   InChI=1/C8H11N3O3/c1-4-3-6(12)11-8(9-4)10-5(2)7(13)14/h3,5H,1-2H3,(H,13,14)(H2,9,10,11,12)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-0.249093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.194 g/mol  logS: -1.13703  SlogP: -0.5613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704177  Sterimol/B1: 2.72271  Sterimol/B2: 2.75975  Sterimol/B3: 3.2382
  Sterimol/B4: 5.79281  Sterimol/L: 12.7527 
 
 Surface and Volume Properties
  Accessible surface: 392.41  Positive charged surface: 233.121  Negative charged surface: 159.289  Volume: 176.875
  Hydrophobic surface: 179.879  Hydrophilic surface: 212.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs03290521
PUBCHEM-ZINC05503934