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PUBCHEM-ZINC06565581

 MMsINC code: MMs03800499
Type: Neutral
Formula: C16H11F3N6O4
SMILES:   FC(F)(F)C(=O)N(Cc1nc2c(nc1)N=C(NC2=O)N)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C16H11F3N6O4/c17-16(18,19)14(29)25(9-3-1-7(2-4-9)13(27)28)6-8-5-21-11-10(22-8)12(26)24-15(20)23-11/h1-5H,6H2,(H,27,28)(H3,20,21,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.296 g/mol  logS: -3.15587  SlogP: 1.6462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816613  Sterimol/B1: 2.19203  Sterimol/B2: 4.58913  Sterimol/B3: 5.62759
  Sterimol/B4: 7.36925  Sterimol/L: 14.6178 
 
 Surface and Volume Properties
  Accessible surface: 555.011  Positive charged surface: 294.778  Negative charged surface: 260.233  Volume: 307.875
  Hydrophobic surface: 142.794  Hydrophilic surface: 412.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03800500
PUBCHEM-ZINC06565581