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IBS-ZINC05453753

 MMsINC code: MMs01949476
Type: Tautomer
Formula: C23H19ClN4
SMILES:   Clc1cccc(Nc2n3c(nc2-c2c4c([nH]c2)cccc4)C(=CC=C3)C)c1C
InChI:   InChI=1/C23H19ClN4/c1-14-7-6-12-28-22(14)27-21(17-13-25-20-10-4-3-8-16(17)20)23(28)26-19-11-5-9-18(24)15(19)2/h3-13,25-26H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.886 g/mol  logS: -6.14409  SlogP: 6.62442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122082  Sterimol/B1: 2.55811  Sterimol/B2: 3.77036  Sterimol/B3: 4.4913
  Sterimol/B4: 10.3114  Sterimol/L: 15.1903 
 
 Surface and Volume Properties
  Accessible surface: 634.488  Positive charged surface: 317.634  Negative charged surface: 306.395  Volume: 368.5
  Hydrophobic surface: 572.973  Hydrophilic surface: 61.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01949475
IBS-ZINC05453753