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IFLAB-ZINC04106447

 MMsINC code: MMs02016417
Type: Neutral
Formula: C12H9ClFN6+
SMILES:   Clc1cccc(F)c1\C=N\Nc1ncnc2[nH+]c[nH]c12
InChI:   InChI=1/C12H8ClFN6/c13-8-2-1-3-9(14)7(8)4-19-20-12-10-11(16-5-15-10)17-6-18-12/h1-6H,(H2,15,16,17,18,20)/p+1/b19-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.697 g/mol  logS: -4.41011  SlogP: 2.0105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00125427  Sterimol/B1: 2.26441  Sterimol/B2: 2.32304  Sterimol/B3: 4.50357
  Sterimol/B4: 5.54657  Sterimol/L: 15.6753 
 
 Surface and Volume Properties
  Accessible surface: 491.714  Positive charged surface: 313.281  Negative charged surface: 178.433  Volume: 243.75
  Hydrophobic surface: 274.251  Hydrophilic surface: 217.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02016418
IFLAB-ZINC04106447