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ENAMINE-ZINC03271025

 MMsINC code: MMs01342579
Type: Neutral
Formula: C16H14N4O5
SMILES:   O=C1N(C)C(=O)N(C)C(N)=C1C(=O)COC(=O)c1ccc(cc1)C#N
InChI:   InChI=1/C16H14N4O5/c1-19-13(18)12(14(22)20(2)16(19)24)11(21)8-25-15(23)10-5-3-9(7-17)4-6-10/h3-6H,8,18H2,1-2H3

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Potential Energy
Epot(MMFF94)=45.5815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.311 g/mol  logS: -3.11513  SlogP: -0.021716  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00622724  Sterimol/B1: 2.52403  Sterimol/B2: 2.57451  Sterimol/B3: 2.67068
  Sterimol/B4: 6.89353  Sterimol/L: 18.8062 
 
 Surface and Volume Properties
  Accessible surface: 571.613  Positive charged surface: 369.588  Negative charged surface: 202.025  Volume: 298.25
  Hydrophobic surface: 319.572  Hydrophilic surface: 252.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.