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ENAMINE-ZINC03173280

 MMsINC code: MMs01294959
Type: Neutral
Formula: C13H11N3O6
SMILES:   O(CC)C(=O)/C(=N\Nc1cc(cc(c1)C(O)=O)C(O)=O)/C#N
InChI:   InChI=1/C13H11N3O6/c1-2-22-13(21)10(6-14)16-15-9-4-7(11(17)18)3-8(5-9)12(19)20/h3-5,15H,2H2,1H3,(H,17,18)(H,19,20)/b16-10+

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Potential Energy
Epot(MMFF94)=69.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.246 g/mol  logS: -2.58936  SlogP: 0.937584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00677018  Sterimol/B1: 2.37478  Sterimol/B2: 2.37571  Sterimol/B3: 4.08284
  Sterimol/B4: 8.37777  Sterimol/L: 15.7885 
 
 Surface and Volume Properties
  Accessible surface: 546.727  Positive charged surface: 308.041  Negative charged surface: 238.687  Volume: 261.5
  Hydrophobic surface: 195.833  Hydrophilic surface: 350.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs01294960
ENAMINE-ZINC03173280