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CHEMBLOCK-ZINC00215262

 MMsINC code: MMs00502644
Type: Neutral
Formula: C17H11F3N3+
SMILES:   FC(F)(F)C1=Nc2[nH+]c3c(n2C(=C1)c1ccccc1)cccc3
InChI:   InChI=1/C17H10F3N3/c18-17(19,20)15-10-14(11-6-2-1-3-7-11)23-13-9-5-4-8-12(13)21-16(23)22-15/h1-10H/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.29 g/mol  logS: -6.30268  SlogP: 4.23019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121292  Sterimol/B1: 3.61554  Sterimol/B2: 3.64745  Sterimol/B3: 3.65086
  Sterimol/B4: 8.89587  Sterimol/L: 12.4149 
 
 Surface and Volume Properties
  Accessible surface: 509.651  Positive charged surface: 251.12  Negative charged surface: 258.531  Volume: 270.125
  Hydrophobic surface: 328.443  Hydrophilic surface: 181.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00502645
CHEMBLOCK-ZINC00215262