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IBS-ZINC01467945

 MMsINC code: MMs01769856
Type: Neutral
Formula: C22H18ClN4+
SMILES:   Clc1ccc(NC=2n3c([nH+]c4c3cccc4)C(C#N)=C(C)C=2CC=C)cc1
InChI:   InChI=1/C22H17ClN4/c1-3-6-17-14(2)18(13-24)22-26-19-7-4-5-8-20(19)27(22)21(17)25-16-11-9-15(23)10-12-16/h3-5,7-12,25H,1,6H2,2H3/p+1

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Potential Energy
Epot(MMFF94)=67.7392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.867 g/mol  logS: -6.81866  SlogP: 5.27628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192796  Sterimol/B1: 3.75694  Sterimol/B2: 4.88765  Sterimol/B3: 5.43459
  Sterimol/B4: 8.17122  Sterimol/L: 13.1331 
 
 Surface and Volume Properties
  Accessible surface: 622.426  Positive charged surface: 321.09  Negative charged surface: 301.336  Volume: 362.75
  Hydrophobic surface: 463.548  Hydrophilic surface: 158.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: 1
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Ions/Tautomers related molecules


MMs01769857
IBS-ZINC01467945