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ENAMINE-ZINC00339551

 MMsINC code: MMs01228525
Type: Neutral
Formula: C15H11N3O
SMILES:   O=C(Nc1ccccc1)c1nc2c(nc1)cccc2
InChI:   InChI=1/C15H11N3O/c19-15(17-11-6-2-1-3-7-11)14-10-16-12-8-4-5-9-13(12)18-14/h1-10H,(H,17,19)

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Potential Energy
Epot(MMFF94)=93.4737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.273 g/mol  logS: -2.80699  SlogP: 2.8821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105304  Sterimol/B1: 2.50741  Sterimol/B2: 2.64168  Sterimol/B3: 3.68956
  Sterimol/B4: 4.67115  Sterimol/L: 16.2079 
 
 Surface and Volume Properties
  Accessible surface: 472.871  Positive charged surface: 274.835  Negative charged surface: 198.036  Volume: 240.375
  Hydrophobic surface: 388.949  Hydrophilic surface: 83.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.