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CHEMBRIDGE-ZINC00543499

 MMsINC code: MMs00631770
Type: Neutral
Formula: C14H12F3N5O2
SMILES:   FC(F)(F)c1cc(Nc2[nH]c3c(n2)N(C)C(=O)N(C)C3=O)ccc1
InChI:   InChI=1/C14H12F3N5O2/c1-21-10-9(11(23)22(2)13(21)24)19-12(20-10)18-8-5-3-4-7(6-8)14(15,16)17/h3-6H,1-2H3,(H2,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.277 g/mol  logS: -4.07293  SlogP: 3.1254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256686  Sterimol/B1: 2.15734  Sterimol/B2: 3.14324  Sterimol/B3: 3.28348
  Sterimol/B4: 6.83949  Sterimol/L: 16.1695 
 
 Surface and Volume Properties
  Accessible surface: 517.457  Positive charged surface: 300.489  Negative charged surface: 216.968  Volume: 269.375
  Hydrophobic surface: 264.969  Hydrophilic surface: 252.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.