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CHEMDIV-ZINC03909949

 MMsINC code: MMs00920698
Type: Neutral
Formula: C20H16ClFN3+
SMILES:   Clc1ccc(Nc2n3C=C(C=Cc3[nH+]c2-c2ccccc2F)C)cc1
InChI:   InChI=1/C20H15ClFN3/c1-13-6-11-18-24-19(16-4-2-3-5-17(16)22)20(25(18)12-13)23-15-9-7-14(21)8-10-15/h2-12,23H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.82 g/mol  logS: -5.96431  SlogP: 5.3929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718289  Sterimol/B1: 2.93677  Sterimol/B2: 3.49593  Sterimol/B3: 4.46603
  Sterimol/B4: 9.22432  Sterimol/L: 14.3292 
 
 Surface and Volume Properties
  Accessible surface: 589.896  Positive charged surface: 312.059  Negative charged surface: 277.837  Volume: 327.875
  Hydrophobic surface: 536.518  Hydrophilic surface: 53.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00920699
CHEMDIV-ZINC03909949