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PUBCHEM-ZINC06119067

 MMsINC code: MMs03548043
Type: Neutral
Formula: C8H10N2O3
SMILES:   O=C1C=CN(C=C1)CC(N)C(O)=O
InChI:   InChI=1/C8H10N2O3/c9-7(8(12)13)5-10-3-1-6(11)2-4-10/h1-4,7H,5,9H2,(H,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=46.9466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.179 g/mol  logS: -0.20096  SlogP: -0.6896  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0930174  Sterimol/B1: 2.44236  Sterimol/B2: 2.78891  Sterimol/B3: 3.43294
  Sterimol/B4: 4.85521  Sterimol/L: 12.2142 
 
 Surface and Volume Properties
  Accessible surface: 364.493  Positive charged surface: 213.934  Negative charged surface: 150.559  Volume: 164
  Hydrophobic surface: 171.721  Hydrophilic surface: 192.772
 
 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: no related molecules available.