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NCID-ZINC04416631

 MMsINC code: MMs02386398
Type: Neutral
Formula: C6H3F3N2O2
SMILES:   Fc1c(N)c([N+](=O)[O-])c(F)cc1F
InChI:   InChI=1/C6H3F3N2O2/c7-2-1-3(8)6(11(12)13)5(10)4(2)9/h1H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.096 g/mol  logS: -2.78093  SlogP: 1.5943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413743  Sterimol/B1: 2.86398  Sterimol/B2: 2.86614  Sterimol/B3: 3.27291
  Sterimol/B4: 5.09187  Sterimol/L: 9.18025 
 
 Surface and Volume Properties
  Accessible surface: 313.608  Positive charged surface: 107.239  Negative charged surface: 206.369  Volume: 129.875
  Hydrophobic surface: 182.988  Hydrophilic surface: 130.62
 
 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.