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CHEMBLOCK-ZINC04481563

 MMsINC code: MMs00553360
Type: Tautomer
Formula: C13H11FN3+
SMILES:   Fc1ccccc1-c1cc([nH+]c(N)c1C#N)C
InChI:   InChI=1/C13H10FN3/c1-8-6-10(11(7-15)13(16)17-8)9-4-2-3-5-12(9)14/h2-6H,1H3,(H2,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.25 g/mol  logS: -3.52017  SlogP: 2.0691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107297  Sterimol/B1: 2.18958  Sterimol/B2: 3.41079  Sterimol/B3: 3.75279
  Sterimol/B4: 7.70022  Sterimol/L: 12.418 
 
 Surface and Volume Properties
  Accessible surface: 437.385  Positive charged surface: 257.387  Negative charged surface: 179.155  Volume: 219.375
  Hydrophobic surface: 291.059  Hydrophilic surface: 146.326
 
 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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Parent related molecule:


MMs00553359
CHEMBLOCK-ZINC04481563