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IBS-ZINC05460127

 MMsINC code: MMs01950522
Type: Tautomer
Formula: C22H17ClFN3
SMILES:   Clc1ccc(cc1)C1Nc2n(c3c(n2)cccc3)C(C1)c1ccccc1F
InChI:   InChI=1/C22H17ClFN3/c23-15-11-9-14(10-12-15)19-13-21(16-5-1-2-6-17(16)24)27-20-8-4-3-7-18(20)25-22(27)26-19/h1-12,19,21H,13H2,(H,25,26)/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.85 g/mol  logS: -7.01247  SlogP: 6.1661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268506  Sterimol/B1: 2.67384  Sterimol/B2: 3.52295  Sterimol/B3: 5.99681
  Sterimol/B4: 8.55209  Sterimol/L: 13.3647 
 
 Surface and Volume Properties
  Accessible surface: 582.836  Positive charged surface: 285.504  Negative charged surface: 297.332  Volume: 343.125
  Hydrophobic surface: 523.74  Hydrophilic surface: 59.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01950521
IBS-ZINC05460127