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IBS-ZINC00507116

 MMsINC code: MMs01742708
Type: Neutral
Formula: C16H20N4O4
SMILES:   O(c1ccccc1)c1nc(nc(OC(C(OCC)=O)C)n1)N(C)C
InChI:   InChI=1/C16H20N4O4/c1-5-22-13(21)11(2)23-15-17-14(20(3)4)18-16(19-15)24-12-9-7-6-8-10-12/h6-11H,5H2,1-4H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=8.19659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.36 g/mol  logS: -5.07851  SlogP: 2.0603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656272  Sterimol/B1: 2.97635  Sterimol/B2: 3.62046  Sterimol/B3: 4.71884
  Sterimol/B4: 7.47684  Sterimol/L: 17.9427 
 
 Surface and Volume Properties
  Accessible surface: 627.383  Positive charged surface: 454.074  Negative charged surface: 173.31  Volume: 318.5
  Hydrophobic surface: 496.693  Hydrophilic surface: 130.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.