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ENAMINE-ZINC03277655

 MMsINC code: MMs01346109
Type: Neutral
Formula: C16H10F3N3O2
SMILES:   FC(F)(F)c1cc(-n2nc(nc2-c2ccccc2)C(O)=O)ccc1
InChI:   InChI=1/C16H10F3N3O2/c17-16(18,19)11-7-4-8-12(9-11)22-14(10-5-2-1-3-6-10)20-13(21-22)15(23)24/h1-9H,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.269 g/mol  logS: -5.24468  SlogP: 3.9628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825608  Sterimol/B1: 2.54665  Sterimol/B2: 3.02705  Sterimol/B3: 3.97422
  Sterimol/B4: 10.3648  Sterimol/L: 12.676 
 
 Surface and Volume Properties
  Accessible surface: 523.376  Positive charged surface: 223.51  Negative charged surface: 299.866  Volume: 271.75
  Hydrophobic surface: 282.363  Hydrophilic surface: 241.013
 
 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


MMs01346110
ENAMINE-ZINC03277655