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CHEMBLOCK-ZINC04171104

 MMsINC code: MMs00544649
Type: Neutral
Formula: C20H15FN5+
SMILES:   Fc1ccc(cc1)-c1n[nH]cc1\C=C(\C#N)/c1[nH+]c2c([nH]1)cc(cc2)C
InChI:   InChI=1/C20H14FN5/c1-12-2-7-17-18(8-12)25-20(24-17)14(10-22)9-15-11-23-26-19(15)13-3-5-16(21)6-4-13/h2-9,11H,1H3,(H,23,26)(H,24,25)/p+1/b14-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.373 g/mol  logS: -5.84637  SlogP: 3.8838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345397  Sterimol/B1: 2.9794  Sterimol/B2: 3.39729  Sterimol/B3: 5.39442
  Sterimol/B4: 6.38849  Sterimol/L: 16.5382 
 
 Surface and Volume Properties
  Accessible surface: 602.262  Positive charged surface: 333.162  Negative charged surface: 269.101  Volume: 324.875
  Hydrophobic surface: 405.304  Hydrophilic surface: 196.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00544650
CHEMBLOCK-ZINC04171104