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PUBCHEM-ZINC06293042

 MMsINC code: MMs03660517
Type: Tautomer
Formula: C9H10N2O4
SMILES:   OC1=CC(=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/h1,3,6,10,12H,2,11H2,(H,14,15)/b10-5-/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=53.0768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -0.86727  SlogP: -0.24083  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0690301  Sterimol/B1: 2.41995  Sterimol/B2: 2.84949  Sterimol/B3: 3.64842
  Sterimol/B4: 5.61745  Sterimol/L: 12.2976 
 
 Surface and Volume Properties
  Accessible surface: 381.642  Positive charged surface: 214.608  Negative charged surface: 167.035  Volume: 181.625
  Hydrophobic surface: 105.261  Hydrophilic surface: 276.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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:


MMs03660515
PUBCHEM-ZINC06293042