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IBS-ZINC05457312

 MMsINC code: MMs01950067
Type: Tautomer
Formula: C22H17Cl2N3
SMILES:   Clc1ccccc1C1Nc2n(c3c(n2)cccc3)C(C1)c1ccc(Cl)cc1
InChI:   InChI=1/C22H17Cl2N3/c23-15-11-9-14(10-12-15)21-13-19(16-5-1-2-6-17(16)24)26-22-25-18-7-3-4-8-20(18)27(21)22/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)=68.4762 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: 0.116775  Sterimol/B1: 3.04044  Sterimol/B2: 5.35875  Sterimol/B3: 5.94279
  Sterimol/B4: 7.29383  Sterimol/L: 15.406 
 
 Surface and Volume Properties
  Accessible surface: 610.629  Positive charged surface: 281.215  Negative charged surface: 329.414  Volume: 358.75
  Hydrophobic surface: 558.158  Hydrophilic surface: 52.471
 
 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:


MMs01950066
IBS-ZINC05457312