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CHEMDIV-ZINC00426657

 MMsINC code: MMs00851740
Type: Tautomer
Formula: C14H8F4N4
SMILES:   Fc1ccc(cc1)-c1nc(nc(c1)C(F)(F)F)-n1ccnc1
InChI:   InChI=1/C14H8F4N4/c15-10-3-1-9(2-4-10)11-7-12(14(16,17)18)21-13(20-11)22-6-5-19-8-22/h1-8H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.238 g/mol  logS: -5.1112  SlogP: 3.7987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00869251  Sterimol/B1: 2.15399  Sterimol/B2: 2.81733  Sterimol/B3: 3.1938
  Sterimol/B4: 7.31148  Sterimol/L: 14.6355 
 
 Surface and Volume Properties
  Accessible surface: 486.876  Positive charged surface: 217.312  Negative charged surface: 264.029  Volume: 244.75
  Hydrophobic surface: 314.258  Hydrophilic surface: 172.618
 
 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:


MMs00851739
CHEMDIV-ZINC00426657