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CHEMDIV-ZINC04793934

 MMsINC code: MMs00957078
Type: Tautomer
Formula: C22H17ClN4
SMILES:   ClC=1C=Cc2n(C=1)c(Nc1ccccc1C)c(n2)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H17ClN4/c1-14-6-2-4-8-18(14)25-22-21(26-20-11-10-15(23)13-27(20)22)17-12-24-19-9-5-3-7-16(17)19/h2-13,24-25H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.859 g/mol  logS: -6.22368  SlogP: 6.25632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923585  Sterimol/B1: 2.37078  Sterimol/B2: 2.53003  Sterimol/B3: 5.47983
  Sterimol/B4: 10.2633  Sterimol/L: 14.9036 
 
 Surface and Volume Properties
  Accessible surface: 606.801  Positive charged surface: 292.318  Negative charged surface: 303.084  Volume: 350.375
  Hydrophobic surface: 541.767  Hydrophilic surface: 65.034
 
 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:


MMs00957077
CHEMDIV-ZINC04793934