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NCID-ZINC01590290

 MMsINC code: MMs02245271
Type: Neutral
Formula: C5H8N2O3
SMILES:   OC(=O)C(N)C(C(=O)N)=C
InChI:   InChI=1/C5H8N2O3/c1-2(4(7)8)3(6)5(9)10/h3H,1,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=26.2474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.13 g/mol  logS: -0.06212  SlogP: -1.5602  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.501843  Sterimol/B1: 2.39222  Sterimol/B2: 2.81583  Sterimol/B3: 3.96544
  Sterimol/B4: 5.68123  Sterimol/L: 8.37966 
 
 Surface and Volume Properties
  Accessible surface: 302.974  Positive charged surface: 174.755  Negative charged surface: 128.219  Volume: 124.75
  Hydrophobic surface: 47.5383  Hydrophilic surface: 255.4357
 
 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


MMs02245272
NCID-ZINC01590290