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MAYBRIDGE-ZINC04302754

 MMsINC code: MMs02164742
Type: Tautomer
Formula: C20H20F3N5
SMILES:   FC(F)(F)c1cc(ncc1)N1CCN(CC1)Cc1cn[nH]c1-c1ccccc1
InChI:   InChI=1/C20H20F3N5/c21-20(22,23)17-6-7-24-18(12-17)28-10-8-27(9-11-28)14-16-13-25-26-19(16)15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.409 g/mol  logS: -4.06781  SlogP: 4.3906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909134  Sterimol/B1: 2.54775  Sterimol/B2: 3.07421  Sterimol/B3: 4.84299
  Sterimol/B4: 8.5154  Sterimol/L: 16.6941 
 
 Surface and Volume Properties
  Accessible surface: 609.612  Positive charged surface: 365.526  Negative charged surface: 244.086  Volume: 347.5
  Hydrophobic surface: 417.063  Hydrophilic surface: 192.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02164741
MAYBRIDGE-ZINC04302754