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PUBCHEM-ZINC06493517

 MMsINC code: MMs03766572
Type: Neutral
Formula: C6H8N2O2
SMILES:   O(CC)C1=NC(=O)NC=C1
InChI:   InChI=1/C6H8N2O2/c1-2-10-5-3-4-7-6(9)8-5/h3-4H,2H2,1H3,(H,7,8,9)

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Potential Energy
Epot(MMFF94)=-1.98978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.142 g/mol  logS: -1.07063  SlogP: 0.6583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269257  Sterimol/B1: 2.37754  Sterimol/B2: 2.37905  Sterimol/B3: 3.6553
  Sterimol/B4: 4.43302  Sterimol/L: 10.7332 
 
 Surface and Volume Properties
  Accessible surface: 322.622  Positive charged surface: 204.039  Negative charged surface: 118.582  Volume: 132.125
  Hydrophobic surface: 188.824  Hydrophilic surface: 133.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.