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PUBCHEM-ZINC05158069

 MMsINC code: MMs03214395
Type: Neutral
Formula: C5H8N2O3
SMILES:   OC(=O)C(N=C)CC(=O)N
InChI:   InChI=1/C5H8N2O3/c1-7-3(5(9)10)2-4(6)8/h3H,1-2H2,(H2,6,8)(H,9,10)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=19.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.13 g/mol  logS: 0.42462  SlogP: -0.9844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11824  Sterimol/B1: 2.38432  Sterimol/B2: 2.7844  Sterimol/B3: 2.81314
  Sterimol/B4: 5.8552  Sterimol/L: 9.59965 
 
 Surface and Volume Properties
  Accessible surface: 317.014  Positive charged surface: 226.663  Negative charged surface: 90.3514  Volume: 127
  Hydrophobic surface: 81.7822  Hydrophilic surface: 235.2318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03214396
PUBCHEM-ZINC05158069