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KEYORGANICS-ZINC04051546

 MMsINC code: MMs02119434
Type: Neutral
Formula: C16H10F3N3O2
SMILES:   FC(F)(F)c1cc(-n2nc(-c3ccncc3)c(c2)C(O)=O)ccc1
InChI:   InChI=1/C16H10F3N3O2/c17-16(18,19)11-2-1-3-12(8-11)22-9-13(15(23)24)14(21-22)10-4-6-20-7-5-10/h1-9H,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.269 g/mol  logS: -3.70178  SlogP: 3.9628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217077  Sterimol/B1: 2.63454  Sterimol/B2: 2.94402  Sterimol/B3: 4.0895
  Sterimol/B4: 6.77566  Sterimol/L: 14.936 
 
 Surface and Volume Properties
  Accessible surface: 525.753  Positive charged surface: 249.516  Negative charged surface: 276.237  Volume: 272.875
  Hydrophobic surface: 293.671  Hydrophilic surface: 232.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02119435
KEYORGANICS-ZINC04051546