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PUBCHEM-ZINC05116472

 MMsINC code: MMs03204212
Type: Neutral
Formula: C6H8FN3O2
SMILES:   FCCn1c(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C6H8FN3O2/c1-5-8-4-6(10(11)12)9(5)3-2-7/h4H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.147 g/mol  logS: -1.30058  SlogP: 1.33562  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14044  Sterimol/B1: 2.617  Sterimol/B2: 2.83199  Sterimol/B3: 3.00341
  Sterimol/B4: 5.95953  Sterimol/L: 9.73343 
 
 Surface and Volume Properties
  Accessible surface: 332.334  Positive charged surface: 179.308  Negative charged surface: 153.026  Volume: 143.625
  Hydrophobic surface: 204.844  Hydrophilic surface: 127.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.