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KEYORGANICS-ZINC01386010

 MMsINC code: MMs02096326
Type: Neutral
Formula: C19H14ClFN3+
SMILES:   Clc1ncccc1-c1[nH+]c2c(n1Cc1cc(F)ccc1)cccc2
InChI:   InChI=1/C19H13ClFN3/c20-18-15(7-4-10-22-18)19-23-16-8-1-2-9-17(16)24(19)12-13-5-3-6-14(21)11-13/h1-11H,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6062 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: 0.182554  Sterimol/B1: 4.15275  Sterimol/B2: 4.28704  Sterimol/B3: 4.58848
  Sterimol/B4: 5.94965  Sterimol/L: 13.3898 
 
 Surface and Volume Properties
  Accessible surface: 527.094  Positive charged surface: 291.554  Negative charged surface: 235.54  Volume: 311.25
  Hydrophobic surface: 470.77  Hydrophilic surface: 56.324
 
 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


MMs02096327
KEYORGANICS-ZINC01386010