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CHEMDIV-ZINC02466122

 MMsINC code: MMs00878333
Type: Neutral
Formula: C15H11F3N4O
SMILES:   FC(F)(F)c1nc(nc(c1)-c1ccc(OC)cc1)-n1ccnc1
InChI:   InChI=1/C15H11F3N4O/c1-23-11-4-2-10(3-5-11)12-8-13(15(16,17)18)21-14(20-12)22-7-6-19-9-22/h2-9H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.274 g/mol  logS: -4.8666  SlogP: 3.6682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00873841  Sterimol/B1: 2.37444  Sterimol/B2: 2.81417  Sterimol/B3: 4.51849
  Sterimol/B4: 6.08759  Sterimol/L: 16.5986 
 
 Surface and Volume Properties
  Accessible surface: 528.362  Positive charged surface: 289.852  Negative charged surface: 232.546  Volume: 267.5
  Hydrophobic surface: 345.972  Hydrophilic surface: 182.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.