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NCID-ZINC04366124

 MMsINC code: MMs02384198
Type: Neutral
Formula: C7H5F3N2O2
SMILES:   FC(F)(F)c1cccc(N)c1[N+](=O)[O-]
InChI:   InChI=1/C7H5F3N2O2/c8-7(9,10)4-2-1-3-5(11)6(4)12(13)14/h1-3H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.123 g/mol  logS: -2.95254  SlogP: 2.5073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698835  Sterimol/B1: 2.54978  Sterimol/B2: 2.86328  Sterimol/B3: 2.86684
  Sterimol/B4: 6.59665  Sterimol/L: 9.45541 
 
 Surface and Volume Properties
  Accessible surface: 330.678  Positive charged surface: 110.209  Negative charged surface: 220.469  Volume: 147.625
  Hydrophobic surface: 123.379  Hydrophilic surface: 207.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.