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ENAMINE-ZINC05827583

 MMsINC code: MMs01641691
Type: Tautomer
Formula: C17H16N4O5
SMILES:   O1c2cc(ccc2OC1)C1(NC(=O)N(CC(=O)C(C(=N)C)C#N)C1=O)C
InChI:   InChI=1/C17H16N4O5/c1-9(19)11(6-18)12(22)7-21-15(23)17(2,20-16(21)24)10-3-4-13-14(5-10)26-8-25-13/h3-5,11,19H,7-8H2,1-2H3,(H,20,24)/b19-9+/t11-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.338 g/mol  logS: -3.08937  SlogP: 1.24235  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0692912  Sterimol/B1: 3.34753  Sterimol/B2: 3.97095  Sterimol/B3: 4.54353
  Sterimol/B4: 4.72546  Sterimol/L: 18.3302 
 
 Surface and Volume Properties
  Accessible surface: 581.824  Positive charged surface: 344.163  Negative charged surface: 237.661  Volume: 313.125
  Hydrophobic surface: 299.432  Hydrophilic surface: 282.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01641690
ENAMINE-ZINC05827583