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CHEMBLOCK-ZINC01430095

 MMsINC code: MMs00523263
Type: Neutral
Formula: C12H10F3N3O
SMILES:   FC(F)(F)c1ccc(NC(=O)c2n(ncc2)C)cc1
InChI:   InChI=1/C12H10F3N3O/c1-18-10(6-7-16-18)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-7H,1H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.226 g/mol  logS: -2.89439  SlogP: 3.3619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229792  Sterimol/B1: 1.97525  Sterimol/B2: 2.33618  Sterimol/B3: 2.98995
  Sterimol/B4: 5.964  Sterimol/L: 14.1459 
 
 Surface and Volume Properties
  Accessible surface: 459.051  Positive charged surface: 242.663  Negative charged surface: 216.388  Volume: 223.75
  Hydrophobic surface: 298.024  Hydrophilic surface: 161.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.