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MAYBRIDGE-ZINC00084322

 MMsINC code: MMs02129373
Type: Neutral
Formula: C12H6F3N3O
SMILES:   FC(F)(F)C=1C=C(NC(=O)C=1C#N)c1cccnc1
InChI:   InChI=1/C12H6F3N3O/c13-12(14,15)9-4-10(7-2-1-3-17-6-7)18-11(19)8(9)5-16/h1-4,6H,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.194 g/mol  logS: -2.97844  SlogP: 2.35468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118791  Sterimol/B1: 2.63846  Sterimol/B2: 2.63869  Sterimol/B3: 4.18244
  Sterimol/B4: 4.48842  Sterimol/L: 13.7496 
 
 Surface and Volume Properties
  Accessible surface: 420.534  Positive charged surface: 188.44  Negative charged surface: 232.093  Volume: 211.25
  Hydrophobic surface: 188.402  Hydrophilic surface: 232.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.