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ASINEX-ZINC00819072

 MMsINC code: MMs00180273
Type: Tautomer
Formula: C17H16FN3
SMILES:   Fc1cc(ccc1)CNc1ncc(n1C)-c1ccccc1
InChI:   InChI=1/C17H16FN3/c1-21-16(14-7-3-2-4-8-14)12-20-17(21)19-11-13-6-5-9-15(18)10-13/h2-10,12H,11H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.334 g/mol  logS: -4.73937  SlogP: 4.4639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448538  Sterimol/B1: 2.4522  Sterimol/B2: 3.67614  Sterimol/B3: 3.95826
  Sterimol/B4: 5.85794  Sterimol/L: 17.3924 
 
 Surface and Volume Properties
  Accessible surface: 528.997  Positive charged surface: 325.917  Negative charged surface: 203.08  Volume: 277.5
  Hydrophobic surface: 489.726  Hydrophilic surface: 39.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00180272
ASINEX-ZINC00819072