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CHEMDIV-ZINC00426688

 MMsINC code: MMs00851756
Type: Tautomer
Formula: C15H10ClF3N4
SMILES:   Clc1ccc(cc1)-c1nc(nc(c1)C(F)(F)F)-n1ccnc1C
InChI:   InChI=1/C15H10ClF3N4/c1-9-20-6-7-23(9)14-21-12(8-13(22-14)15(17,18)19)10-2-4-11(16)5-3-10/h2-8H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.72 g/mol  logS: -5.5428  SlogP: 4.62142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117626  Sterimol/B1: 2.51213  Sterimol/B2: 2.81581  Sterimol/B3: 5.3934
  Sterimol/B4: 6.02179  Sterimol/L: 15.4973 
 
 Surface and Volume Properties
  Accessible surface: 528.587  Positive charged surface: 219.171  Negative charged surface: 304.359  Volume: 273.75
  Hydrophobic surface: 365.78  Hydrophilic surface: 162.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00851755
CHEMDIV-ZINC00426688