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PUBCHEM-ZINC06119069

 MMsINC code: MMs03548045
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-/m1/s1

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Potential Energy
Epot(MMFF94)=46.4483 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: 0.0817638  Sterimol/B1: 2.44396  Sterimol/B2: 2.90166  Sterimol/B3: 3.21145
  Sterimol/B4: 4.82104  Sterimol/L: 12.253 
 
 Surface and Volume Properties
  Accessible surface: 359.157  Positive charged surface: 203.817  Negative charged surface: 155.34  Volume: 165.375
  Hydrophobic surface: 169.578  Hydrophilic surface: 189.579
 
 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.