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CHEMDIV-ZINC03906259

 MMsINC code: MMs00919001
Type: Neutral
Formula: C18H13ClFN4+
SMILES:   ClC=1C=Cc2[nH+]c(-c3ncccc3)c(n2C=1)Nc1ccc(F)cc1
InChI:   InChI=1/C18H12ClFN4/c19-12-4-9-16-23-17(15-3-1-2-10-21-15)18(24(16)11-12)22-14-7-5-13(20)6-8-14/h1-11,22H/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.781 g/mol  logS: -4.75456  SlogP: 4.4198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679221  Sterimol/B1: 3.22734  Sterimol/B2: 3.6255  Sterimol/B3: 4.62208
  Sterimol/B4: 7.38293  Sterimol/L: 14.2212 
 
 Surface and Volume Properties
  Accessible surface: 560.211  Positive charged surface: 303.889  Negative charged surface: 256.323  Volume: 305.25
  Hydrophobic surface: 494.847  Hydrophilic surface: 65.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs00919002
CHEMDIV-ZINC03906259