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ASINEX-ZINC04230793

 MMsINC code: MMs00320202
Type: Neutral
Formula: C20H19FN6O
SMILES:   Fc1ccc(cc1)Cn1nnnc1CN(Cc1cccnc1)Cc1occc1
InChI:   InChI=1/C20H19FN6O/c21-18-7-5-16(6-8-18)13-27-20(23-24-25-27)15-26(14-19-4-2-10-28-19)12-17-3-1-9-22-11-17/h1-11H,12-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.411 g/mol  logS: -3.02485  SlogP: 4.1165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140702  Sterimol/B1: 2.56059  Sterimol/B2: 2.70454  Sterimol/B3: 6.43854
  Sterimol/B4: 9.54898  Sterimol/L: 15.5934 
 
 Surface and Volume Properties
  Accessible surface: 625.661  Positive charged surface: 320.959  Negative charged surface: 271.918  Volume: 352
  Hydrophobic surface: 541.98  Hydrophilic surface: 83.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs00320203
ASINEX-ZINC04230793