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NCID-ZINC05495242

 MMsINC code: MMs02467038
Type: Neutral
Formula: C16H17N3O5
SMILES:   O(C(=O)C)c1ccc(cc1OC)\C=C\1/N(C)/C(/NC/1=O)=N/C(=O)C
InChI:   InChI=1/C16H17N3O5/c1-9(20)17-16-18-15(22)12(19(16)3)7-11-5-6-13(24-10(2)21)14(8-11)23-4/h5-8H,1-4H3,(H,17,18,20,22)/b12-7+

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Potential Energy
Epot(MMFF94)=70.8854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.328 g/mol  logS: -3.2671  SlogP: 0.9255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583243  Sterimol/B1: 2.97026  Sterimol/B2: 3.01314  Sterimol/B3: 4.66393
  Sterimol/B4: 6.34936  Sterimol/L: 17.6404 
 
 Surface and Volume Properties
  Accessible surface: 582.186  Positive charged surface: 402.914  Negative charged surface: 179.272  Volume: 299.375
  Hydrophobic surface: 447.07  Hydrophilic surface: 135.116
 
 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.