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PUBCHEM-ZINC06523347

 MMsINC code: MMs03781478
Type: Neutral
Formula: C9H10N2O4
SMILES:   O=C1NC(=O)N(C=C1C)\C=C\C(OC)=O
InChI:   InChI=1/C9H10N2O4/c1-6-5-11(4-3-7(12)15-2)9(14)10-8(6)13/h3-5H,1-2H3,(H,10,13,14)/b4-3+

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Potential Energy
Epot(MMFF94)=22.0448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -1.00475  SlogP: 0.1287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125769  Sterimol/B1: 2.14608  Sterimol/B2: 2.30164  Sterimol/B3: 2.51016
  Sterimol/B4: 6.79608  Sterimol/L: 13.5304 
 
 Surface and Volume Properties
  Accessible surface: 405.743  Positive charged surface: 242.045  Negative charged surface: 163.698  Volume: 183.375
  Hydrophobic surface: 240.444  Hydrophilic surface: 165.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.