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PUBCHEM-ZINC06523353

 MMsINC code: MMs03781482
Type: Neutral
Formula: C9H12N2O3
SMILES:   O=C1NC(=O)N(C=C1C)C\C=C\CO
InChI:   InChI=1/C9H12N2O3/c1-7-6-11(4-2-3-5-12)9(14)10-8(7)13/h2-3,6,12H,4-5H2,1H3,(H,10,13,14)/b3-2+

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Potential Energy
Epot(MMFF94)=-8.87766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.206 g/mol  logS: -0.62729  SlogP: -0.0095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113219  Sterimol/B1: 2.47169  Sterimol/B2: 2.60238  Sterimol/B3: 4.05136
  Sterimol/B4: 5.44241  Sterimol/L: 12.4863 
 
 Surface and Volume Properties
  Accessible surface: 405.789  Positive charged surface: 269.297  Negative charged surface: 136.491  Volume: 182.625
  Hydrophobic surface: 198.041  Hydrophilic surface: 207.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.