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ENAMINE-ZINC03491594

 MMsINC code: MMs01471645
Type: Neutral
Formula: C15H15N3O2
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)C(C#N)C
InChI:   InChI=1/C15H15N3O2/c1-10(9-16)20-15(19)14-11(2)17-18(12(14)3)13-7-5-4-6-8-13/h4-8,10H,1-3H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=70.0856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -3.25188  SlogP: 2.55802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678935  Sterimol/B1: 2.26679  Sterimol/B2: 2.83901  Sterimol/B3: 4.67687
  Sterimol/B4: 7.08115  Sterimol/L: 15.6483 
 
 Surface and Volume Properties
  Accessible surface: 520.607  Positive charged surface: 277.605  Negative charged surface: 243.002  Volume: 264
  Hydrophobic surface: 377.094  Hydrophilic surface: 143.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.