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AURORAFEINCHEMIE-ZINC05544052

 MMsINC code: MMs00476130
Type: Neutral
Formula: C24H16FN4+
SMILES:   Fc1ccc(NC=2n3c([nH+]c4c3cccc4)C(C#N)=C(C=2)c2ccccc2)cc1
InChI:   InChI=1/C24H15FN4/c25-17-10-12-18(13-11-17)27-23-14-19(16-6-2-1-3-7-16)20(15-26)24-28-21-8-4-5-9-22(21)29(23)24/h1-14,27H/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.418 g/mol  logS: -6.8118  SlogP: 4.95298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884869  Sterimol/B1: 3.62626  Sterimol/B2: 3.69561  Sterimol/B3: 6.70615
  Sterimol/B4: 7.74827  Sterimol/L: 15.5971 
 
 Surface and Volume Properties
  Accessible surface: 640.131  Positive charged surface: 337.836  Negative charged surface: 302.295  Volume: 364
  Hydrophobic surface: 523.276  Hydrophilic surface: 116.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs00476131
AURORAFEINCHEMIE-ZINC05544052