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ENAMINE-ZINC03410556

 MMsINC code: MMs01425447
Type: Tautomer
Formula: C14H13N3O3
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1C(O)=O)CCC#N
InChI:   InChI=1/C14H13N3O3/c1-20-11-5-3-10(4-6-11)13-12(14(18)19)9-17(16-13)8-2-7-15/h3-6,9H,2,8H2,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.276 g/mol  logS: -2.38918  SlogP: 2.43698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045774  Sterimol/B1: 2.72819  Sterimol/B2: 3.59192  Sterimol/B3: 3.60483
  Sterimol/B4: 6.67932  Sterimol/L: 16.9298 
 
 Surface and Volume Properties
  Accessible surface: 515.912  Positive charged surface: 339.303  Negative charged surface: 176.609  Volume: 254.25
  Hydrophobic surface: 312.306  Hydrophilic surface: 203.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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MMs01425446
ENAMINE-ZINC03410556