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PUBCHEM-ZINC05868060

 MMsINC code: MMs03424212
Type: Neutral
Formula: C14H9ClF3N3O3
SMILES:   Clc1cc(cnc1NC(=O)Cc1ccccc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C14H9ClF3N3O3/c15-10-6-9(14(16,17)18)7-19-13(10)20-12(22)5-8-3-1-2-4-11(8)21(23)24/h1-4,6-7H,5H2,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.691 g/mol  logS: -5.05053  SlogP: 4.15467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979883  Sterimol/B1: 2.5258  Sterimol/B2: 3.12891  Sterimol/B3: 6.25376
  Sterimol/B4: 6.27907  Sterimol/L: 15.345 
 
 Surface and Volume Properties
  Accessible surface: 534.529  Positive charged surface: 204.306  Negative charged surface: 330.224  Volume: 273
  Hydrophobic surface: 324.047  Hydrophilic surface: 210.482
 
 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.