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IBS-ZINC05208454

 MMsINC code: MMs01930947
Type: Neutral
Formula: C22H17ClN5+
SMILES:   Clc1ccc(cc1)-c1c2n(nc1C)C(n1cc[nH+]c1)=CC(=N2)c1ccccc1
InChI:   InChI=1/C22H16ClN5/c1-15-21(17-7-9-18(23)10-8-17)22-25-19(16-5-3-2-4-6-16)13-20(28(22)26-15)27-12-11-24-14-27/h2-14H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.866 g/mol  logS: -6.76814  SlogP: 4.42591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498736  Sterimol/B1: 2.81097  Sterimol/B2: 2.95135  Sterimol/B3: 3.2654
  Sterimol/B4: 11.4202  Sterimol/L: 16.3028 
 
 Surface and Volume Properties
  Accessible surface: 648.048  Positive charged surface: 393.228  Negative charged surface: 254.82  Volume: 365.375
  Hydrophobic surface: 524.41  Hydrophilic surface: 123.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01930948
IBS-ZINC05208454