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NCID-ZINC01694923

 MMsINC code: MMs02326019
Type: Neutral
Formula: C6H5FN4
SMILES:   Fc1ncnc2n(cnc12)C
InChI:   InChI=1/C6H5FN4/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.132 g/mol  logS: -1.97219  SlogP: 0.8616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229183  Sterimol/B1: 2.10177  Sterimol/B2: 2.51306  Sterimol/B3: 3.09872
  Sterimol/B4: 4.55767  Sterimol/L: 9.358 
 
 Surface and Volume Properties
  Accessible surface: 307.312  Positive charged surface: 224.107  Negative charged surface: 83.2047  Volume: 127.125
  Hydrophobic surface: 200.495  Hydrophilic surface: 106.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.