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CHEMBLOCK-ZINC04726842

 MMsINC code: MMs00574189
Type: Neutral
Formula: C13H9ClFN3
SMILES:   Clc1cccc(F)c1-c1cc(nc(N)c1C#N)C
InChI:   InChI=1/C13H9ClFN3/c1-7-5-8(9(6-16)13(17)18-7)12-10(14)3-2-4-11(12)15/h2-5H,1H3,(H2,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.687 g/mol  logS: -4.27885  SlogP: 3.3034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14351  Sterimol/B1: 2.29876  Sterimol/B2: 3.87816  Sterimol/B3: 4.75632
  Sterimol/B4: 7.56971  Sterimol/L: 12.2824 
 
 Surface and Volume Properties
  Accessible surface: 450.882  Positive charged surface: 222.097  Negative charged surface: 228.505  Volume: 229.25
  Hydrophobic surface: 315.434  Hydrophilic surface: 135.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs00574190
CHEMBLOCK-ZINC04726842