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MDPI-ZINC03852490

 MMsINC code: MMs02183912
Type: Neutral
Formula: C8H7FN2O3
SMILES:   Fc1cc(NC(=O)C)ccc1[N+](=O)[O-]
InChI:   InChI=1/C8H7FN2O3/c1-5(12)10-6-2-3-8(11(13)14)7(9)4-6/h2-4H,1H3,(H,10,12)

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Potential Energy
Epot(MMFF94)=47.1353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.153 g/mol  logS: -2.67954  SlogP: 1.6923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199827  Sterimol/B1: 2.39359  Sterimol/B2: 2.53401  Sterimol/B3: 3.58632
  Sterimol/B4: 3.96737  Sterimol/L: 12.5031 
 
 Surface and Volume Properties
  Accessible surface: 363.227  Positive charged surface: 165.06  Negative charged surface: 198.168  Volume: 160.25
  Hydrophobic surface: 232.4  Hydrophilic surface: 130.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.