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ALFAAESAR-ZINC00242240

 MMsINC code: MMs00020713
Type: Neutral
Formula: C7H4FN4-
SMILES:   Fc1ccc(cc1)-c1nnn[n-]1
InChI:   InChI=1/C7H4FN4/c8-6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.135 g/mol  logS: -2.34049  SlogP: 0.6349  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.02097e-08  Sterimol/B1: 2.09738  Sterimol/B2: 2.09754  Sterimol/B3: 2.44083
  Sterimol/B4: 4.85468  Sterimol/L: 11.1693 
 
 Surface and Volume Properties
  Accessible surface: 319.363  Positive charged surface: 104.375  Negative charged surface: 214.988  Volume: 137.375
  Hydrophobic surface: 197.673  Hydrophilic surface: 121.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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


MMs00020714
ALFAAESAR-ZINC00242240