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CHEMBRIDGE-ZINC04858657

 MMsINC code: MMs00804486
Type: Tautomer
Formula: C12H10F3N3
SMILES:   FC(F)(F)c1ccc(nc1)NCc1cccnc1
InChI:   InChI=1/C12H10F3N3/c13-12(14,15)10-3-4-11(18-8-10)17-7-9-2-1-5-16-6-9/h1-6,8H,7H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.227 g/mol  logS: -1.80077  SlogP: 3.6854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060021  Sterimol/B1: 2.58633  Sterimol/B2: 3.39994  Sterimol/B3: 3.79727
  Sterimol/B4: 4.61143  Sterimol/L: 15.063 
 
 Surface and Volume Properties
  Accessible surface: 449.174  Positive charged surface: 251.301  Negative charged surface: 197.873  Volume: 216.125
  Hydrophobic surface: 284.307  Hydrophilic surface: 164.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00804485
CHEMBRIDGE-ZINC04858657