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PUBCHEM-ZINC05975086

 MMsINC code: MMs03470762
Type: Neutral
Formula: C6H8FN3O2
SMILES:   FCCCn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C6H8FN3O2/c7-2-1-4-9-5-3-8-6(9)10(11)12/h3,5H,1-2,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.147 g/mol  logS: -1.80054  SlogP: 1.4173  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104147  Sterimol/B1: 2.46568  Sterimol/B2: 2.92867  Sterimol/B3: 3.06881
  Sterimol/B4: 5.87489  Sterimol/L: 10.4091 
 
 Surface and Volume Properties
  Accessible surface: 340.867  Positive charged surface: 193.796  Negative charged surface: 147.071  Volume: 146
  Hydrophobic surface: 183.891  Hydrophilic surface: 156.976
 
 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.