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CHEMDIV-ZINC04961240

 MMsINC code: MMs00974344
Type: Neutral
Formula: C16H19N3O4
SMILES:   o1nc(-c2cc(OCC)c(OCC)c(OCC)c2)c(C#N)c1N
InChI:   InChI=1/C16H19N3O4/c1-4-20-12-7-10(14-11(9-17)16(18)23-19-14)8-13(21-5-2)15(12)22-6-3/h7-8H,4-6,18H2,1-3H3

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Potential Energy
Epot(MMFF94)=89.4552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.345 g/mol  logS: -3.94225  SlogP: 2.99158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441755  Sterimol/B1: 2.54453  Sterimol/B2: 3.08112  Sterimol/B3: 3.45425
  Sterimol/B4: 11.1916  Sterimol/L: 15.0404 
 
 Surface and Volume Properties
  Accessible surface: 594.347  Positive charged surface: 407.166  Negative charged surface: 187.181  Volume: 303.875
  Hydrophobic surface: 345.495  Hydrophilic surface: 248.852
 
 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.