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PUBCHEM-ZINC06251236

 MMsINC code: MMs03638717
Type: Neutral
Formula: C14H6F7N3O2
SMILES:   Fc1c(C(F)(F)F)c(F)c(F)c(N\N=C\c2cc([N+](=O)[O-])ccc2)c1F
InChI:   InChI=1/C14H6F7N3O2/c15-9-8(14(19,20)21)10(16)12(18)13(11(9)17)23-22-5-6-2-1-3-7(4-6)24(25)26/h1-5,23H/b22-5+

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Potential Energy
Epot(MMFF94)=84.9079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.207 g/mol  logS: -6.03361  SlogP: 4.9275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00661971  Sterimol/B1: 2.22556  Sterimol/B2: 2.55508  Sterimol/B3: 2.91507
  Sterimol/B4: 6.37916  Sterimol/L: 17.5408 
 
 Surface and Volume Properties
  Accessible surface: 525.359  Positive charged surface: 178.941  Negative charged surface: 346.418  Volume: 264.75
  Hydrophobic surface: 303.201  Hydrophilic surface: 222.158
 
 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.