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ENAMINE-ZINC06650635

 MMsINC code: MMs01691484
Type: Tautomer
Formula: C10H8F3N3
SMILES:   FC(F)(F)c1cc(N)c(-n2ccnc2)cc1
InChI:   InChI=1/C10H8F3N3/c11-10(12,13)7-1-2-9(8(14)5-7)16-4-3-15-6-16/h1-6H,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.189 g/mol  logS: -2.4844  SlogP: 2.7848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536039  Sterimol/B1: 2.40857  Sterimol/B2: 2.75265  Sterimol/B3: 3.0171
  Sterimol/B4: 5.70537  Sterimol/L: 12.1652 
 
 Surface and Volume Properties
  Accessible surface: 389.88  Positive charged surface: 195.98  Negative charged surface: 193.9  Volume: 186.375
  Hydrophobic surface: 206.234  Hydrophilic surface: 183.646
 
 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:


MMs01691483
ENAMINE-ZINC06650635