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ASINEX-ZINC04985322

 MMsINC code: MMs00422597
Type: Tautomer
Formula: C18H22FN7
SMILES:   Fc1ccccc1Cn1nnc2c1ncnc2NCCN1CCCCC1
InChI:   InChI=1/C18H22FN7/c19-15-7-3-2-6-14(15)12-26-18-16(23-24-26)17(21-13-22-18)20-8-11-25-9-4-1-5-10-25/h2-3,6-7,13H,1,4-5,8-12H2,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.421 g/mol  logS: -3.54067  SlogP: 2.5729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510631  Sterimol/B1: 2.47118  Sterimol/B2: 4.17163  Sterimol/B3: 4.64135
  Sterimol/B4: 5.74749  Sterimol/L: 19.0219 
 
 Surface and Volume Properties
  Accessible surface: 629.208  Positive charged surface: 452.032  Negative charged surface: 177.176  Volume: 337.125
  Hydrophobic surface: 493.409  Hydrophilic surface: 135.799
 
 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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Parent related molecule:


MMs00422596
ASINEX-ZINC04985322