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NCID-ZINC01628019

 MMsINC code: MMs02273857
Type: Neutral
Formula: C6H6FN4+
SMILES:   Fc1nc(c2[nH]c[nH+]c2n1)C
InChI:   InChI=1/C6H5FN4/c1-3-4-5(9-2-8-4)11-6(7)10-3/h2H,1H3,(H,8,9,10,11)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.58447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.14 g/mol  logS: -2.65766  SlogP: 0.21952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.025241  Sterimol/B1: 2.37529  Sterimol/B2: 2.37533  Sterimol/B3: 2.4991
  Sterimol/B4: 6.16604  Sterimol/L: 9.33366 
 
 Surface and Volume Properties
  Accessible surface: 312.866  Positive charged surface: 212.937  Negative charged surface: 99.9295  Volume: 130.5
  Hydrophobic surface: 142.179  Hydrophilic surface: 170.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02273858
NCID-ZINC01628019