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PUBCHEM-ZINC06293043

 MMsINC code: MMs03660519
Type: Tautomer
Formula: C9H10N2O4
SMILES:   O=C1CC(=O)C(=N)C=C1CC(N)C(O)=O
InChI:   InChI=1/C9H10N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,6,10H,2-3,11H2,(H,14,15)/b10-5-/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=48.1819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -0.90064  SlogP: -0.72353  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0790489  Sterimol/B1: 2.78257  Sterimol/B2: 2.85699  Sterimol/B3: 3.20067
  Sterimol/B4: 5.1239  Sterimol/L: 12.1869 
 
 Surface and Volume Properties
  Accessible surface: 385.858  Positive charged surface: 206.423  Negative charged surface: 179.436  Volume: 180.5
  Hydrophobic surface: 118.499  Hydrophilic surface: 267.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs03660518
PUBCHEM-ZINC06293043