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CHEMBLOCK-ZINC01430269

 MMsINC code: MMs00523385
Type: Tautomer
Formula: C16H11F3N6
SMILES:   FC(F)(F)c1cc(-n2nnc(-c3[nH]c4c(n3)cccc4)c2N)ccc1
InChI:   InChI=1/C16H11F3N6/c17-16(18,19)9-4-3-5-10(8-9)25-14(20)13(23-24-25)15-21-11-6-1-2-7-12(11)22-15/h1-8H,20H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.3 g/mol  logS: -5.2219  SlogP: 3.7231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162984  Sterimol/B1: 2.92145  Sterimol/B2: 3.38725  Sterimol/B3: 3.4972
  Sterimol/B4: 4.63471  Sterimol/L: 18.1124 
 
 Surface and Volume Properties
  Accessible surface: 550.853  Positive charged surface: 228.435  Negative charged surface: 322.418  Volume: 283.625
  Hydrophobic surface: 320.595  Hydrophilic surface: 230.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00523384
CHEMBLOCK-ZINC01430269