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KEYORGANICS-ZINC01386011

 MMsINC code: MMs02096328
Type: Neutral
Formula: C19H14ClFN3+
SMILES:   Clc1ncccc1-c1[nH+]c2c(n1Cc1ccc(F)cc1)cccc2
InChI:   InChI=1/C19H13ClFN3/c20-18-15(4-3-11-22-18)19-23-16-5-1-2-6-17(16)24(19)12-13-7-9-14(21)10-8-13/h1-11H,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.793 g/mol  logS: -6.21015  SlogP: 4.6246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179327  Sterimol/B1: 4.14897  Sterimol/B2: 4.30102  Sterimol/B3: 4.72784
  Sterimol/B4: 5.62834  Sterimol/L: 13.3388 
 
 Surface and Volume Properties
  Accessible surface: 527.52  Positive charged surface: 295.247  Negative charged surface: 232.273  Volume: 310.625
  Hydrophobic surface: 470.868  Hydrophilic surface: 56.652
 
 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


MMs02096329
KEYORGANICS-ZINC01386011