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NANOSIN-ZINC00753009

 MMsINC code: MMs02193030
Type: Neutral
Formula: C20H14F3N5O
SMILES:   FC(F)(F)c1n(ncc1C(=O)N\N=C\c1c2c([nH]c1)cccc2)-c1ccccc1
InChI:   InChI=1/C20H14F3N5O/c21-20(22,23)18-16(12-26-28(18)14-6-2-1-3-7-14)19(29)27-25-11-13-10-24-17-9-5-4-8-15(13)17/h1-12,24H,(H,27,29)/b25-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.36 g/mol  logS: -5.19143  SlogP: 4.4478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00840549  Sterimol/B1: 2.6856  Sterimol/B2: 2.75234  Sterimol/B3: 4.28713
  Sterimol/B4: 5.29264  Sterimol/L: 19.9832 
 
 Surface and Volume Properties
  Accessible surface: 621.716  Positive charged surface: 305.813  Negative charged surface: 310.458  Volume: 338.875
  Hydrophobic surface: 417.222  Hydrophilic surface: 204.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02193031
NANOSIN-ZINC00753009