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PUBCHEM-ZINC06293042

 MMsINC code: MMs03660516
Type: Tautomer
Formula: C9H10N2O4
SMILES:   OC1=CC(=O)C(=CC1=N)CC(N)C(O)=O
InChI:   InChI=1/C9H10N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,10,13H,2,11H2,(H,14,15)/b10-5-/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=44.6073 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: 0.0622228  Sterimol/B1: 2.37786  Sterimol/B2: 2.92593  Sterimol/B3: 3.70274
  Sterimol/B4: 5.17523  Sterimol/L: 12.4641 
 
 Surface and Volume Properties
  Accessible surface: 383.891  Positive charged surface: 215.033  Negative charged surface: 168.858  Volume: 181.75
  Hydrophobic surface: 110.045  Hydrophilic surface: 273.846
 
 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