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ENAMINE-ZINC00169762

 MMsINC code: MMs01226080
Type: Tautomer
Formula: C9H6F3N3
SMILES:   FC(F)(F)c1ccc(nc1)-n1ccnc1
InChI:   InChI=1/C9H6F3N3/c10-9(11,12)7-1-2-8(14-5-7)15-4-3-13-6-15/h1-6H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.162 g/mol  logS: -1.81664  SlogP: 2.5976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015336  Sterimol/B1: 2.15531  Sterimol/B2: 2.52974  Sterimol/B3: 2.81559
  Sterimol/B4: 4.84005  Sterimol/L: 12.1593 
 
 Surface and Volume Properties
  Accessible surface: 366.732  Positive charged surface: 187.537  Negative charged surface: 179.195  Volume: 169.75
  Hydrophobic surface: 208.74  Hydrophilic surface: 157.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01226079
ENAMINE-ZINC00169762