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IBS-ZINC06661580

 MMsINC code: MMs01962009
Type: Neutral
Formula: C20H15FN3+
SMILES:   Fc1ccc(cc1)C1n2c([nH+]c3c2cccc3)-c2c(N1)cccc2
InChI:   InChI=1/C20H14FN3/c21-14-11-9-13(10-12-14)19-22-16-6-2-1-5-15(16)20-23-17-7-3-4-8-18(17)24(19)20/h1-12,19,22H/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.359 g/mol  logS: -6.24877  SlogP: 4.3294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148839  Sterimol/B1: 3.98898  Sterimol/B2: 4.04822  Sterimol/B3: 5.77223
  Sterimol/B4: 5.83887  Sterimol/L: 12.8629 
 
 Surface and Volume Properties
  Accessible surface: 539.072  Positive charged surface: 304.107  Negative charged surface: 234.965  Volume: 301.875
  Hydrophobic surface: 482.6  Hydrophilic surface: 56.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs01962010
IBS-ZINC06661580