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ENAMINE-ZINC03263708

 MMsINC code: MMs01338274
Type: Tautomer
Formula: C14H10F3N3
SMILES:   FC(F)(F)c1cc(N)c(-n2c3c(nc2)cccc3)cc1
InChI:   InChI=1/C14H10F3N3/c15-14(16,17)9-5-6-12(10(18)7-9)20-8-19-11-3-1-2-4-13(11)20/h1-8H,18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.249 g/mol  logS: -4.29988  SlogP: 3.938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101684  Sterimol/B1: 2.46123  Sterimol/B2: 3.1744  Sterimol/B3: 4.19251
  Sterimol/B4: 5.13439  Sterimol/L: 13.7117 
 
 Surface and Volume Properties
  Accessible surface: 456.943  Positive charged surface: 215.249  Negative charged surface: 241.694  Volume: 235.125
  Hydrophobic surface: 281.462  Hydrophilic surface: 175.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01338273
ENAMINE-ZINC03263708