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IBS-ZINC05459527

 MMsINC code: MMs01950415
Type: Tautomer
Formula: C22H17Cl2N3
SMILES:   Clc1ccc(cc1)C1Nc2n(c3c(n2)cccc3)C(C1)c1ccc(Cl)cc1
InChI:   InChI=1/C22H17Cl2N3/c23-16-9-5-14(6-10-16)19-13-21(15-7-11-17(24)12-8-15)27-20-4-2-1-3-18(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)=65.3035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.305 g/mol  logS: -7.45178  SlogP: 6.6804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116272  Sterimol/B1: 3.06512  Sterimol/B2: 3.86223  Sterimol/B3: 4.11969
  Sterimol/B4: 9.57612  Sterimol/L: 16.6252 
 
 Surface and Volume Properties
  Accessible surface: 625.018  Positive charged surface: 285.183  Negative charged surface: 339.835  Volume: 359.75
  Hydrophobic surface: 568.062  Hydrophilic surface: 56.956
 
 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:


MMs01950414
IBS-ZINC05459527