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CHEMBLOCK-ZINC00215262

 MMsINC code: MMs00502645
Type: Tautomer
Formula: C17H10F3N3
SMILES:   FC(F)(F)C1=Nc2n(c3c(n2)cccc3)C(=C1)c1ccccc1
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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.282 g/mol  logS: -6.32707  SlogP: 4.81109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977254  Sterimol/B1: 2.43423  Sterimol/B2: 3.36832  Sterimol/B3: 3.39001
  Sterimol/B4: 9.73607  Sterimol/L: 12.564 
 
 Surface and Volume Properties
  Accessible surface: 498.224  Positive charged surface: 211.874  Negative charged surface: 286.349  Volume: 264.875
  Hydrophobic surface: 328.566  Hydrophilic surface: 169.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00502644
CHEMBLOCK-ZINC00215262