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ASINEX-ZINC00121430

 MMsINC code: MMs00078356
Type: Neutral
Formula: C16H17N3O
SMILES:   O(Cc1cc(nc(Nc2ccc(cc2)C)c1C#N)C)C
InChI:   InChI=1/C16H17N3O/c1-11-4-6-14(7-5-11)19-16-15(9-17)13(10-20-3)8-12(2)18-16/h4-8H,10H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.332 g/mol  logS: -3.31276  SlogP: 3.72652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269456  Sterimol/B1: 2.74051  Sterimol/B2: 3.14424  Sterimol/B3: 4.56175
  Sterimol/B4: 6.09593  Sterimol/L: 16.5601 
 
 Surface and Volume Properties
  Accessible surface: 524.415  Positive charged surface: 347.334  Negative charged surface: 177.081  Volume: 273.875
  Hydrophobic surface: 436.392  Hydrophilic surface: 88.023
 
 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.