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KEYORGANICS-ZINC01386023

 MMsINC code: MMs02096345
Type: Neutral
Formula: C20H17ClN3+
SMILES:   Clc1ncccc1-c1[nH+]c2c(n1Cc1cc(ccc1)C)cccc2
InChI:   InChI=1/C20H16ClN3/c1-14-6-4-7-15(12-14)13-24-18-10-3-2-9-17(18)23-20(24)16-8-5-11-22-19(16)21/h2-12H,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.83 g/mol  logS: -6.38909  SlogP: 4.79392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218191  Sterimol/B1: 2.36234  Sterimol/B2: 3.5844  Sterimol/B3: 5.06523
  Sterimol/B4: 9.76088  Sterimol/L: 13.1725 
 
 Surface and Volume Properties
  Accessible surface: 545.718  Positive charged surface: 332.3  Negative charged surface: 213.417  Volume: 327
  Hydrophobic surface: 490.582  Hydrophilic surface: 55.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02096346
KEYORGANICS-ZINC01386023