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IBS-ZINC05459544

 MMsINC code: MMs01950419
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3217 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: 0.261712  Sterimol/B1: 2.54747  Sterimol/B2: 4.76706  Sterimol/B3: 4.78086
  Sterimol/B4: 9.40727  Sterimol/L: 14.5655 
 
 Surface and Volume Properties
  Accessible surface: 608.268  Positive charged surface: 277.024  Negative charged surface: 331.245  Volume: 355.375
  Hydrophobic surface: 549.088  Hydrophilic surface: 59.18
 
 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:


MMs01950418
IBS-ZINC05459544