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PUBCHEM-ZINC05713784

 MMsINC code: MMs03356050
Type: Neutral
Formula: C11H12FN3O4
SMILES:   Fc1ccc([N+](=O)[O-])cc1NC(=O)N1CCOCC1
InChI:   InChI=1/C11H12FN3O4/c12-9-2-1-8(15(17)18)7-10(9)13-11(16)14-3-5-19-6-4-14/h1-2,7H,3-6H2,(H,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.232 g/mol  logS: -2.69889  SlogP: 1.598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391603  Sterimol/B1: 3.12314  Sterimol/B2: 3.26391  Sterimol/B3: 4.11818
  Sterimol/B4: 5.25323  Sterimol/L: 13.4781 
 
 Surface and Volume Properties
  Accessible surface: 453.787  Positive charged surface: 271.886  Negative charged surface: 181.901  Volume: 221.75
  Hydrophobic surface: 327.087  Hydrophilic surface: 126.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.