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ENAMINE-ZINC04919828

 MMsINC code: MMs01564182
Type: Neutral
Formula: C13H6F5N3O2
SMILES:   Fc1c(\C=N\Nc2cc([N+](=O)[O-])ccc2)c(F)c(F)c(F)c1F
InChI:   InChI=1/C13H6F5N3O2/c14-9-8(10(15)12(17)13(18)11(9)16)5-19-20-6-2-1-3-7(4-6)21(22)23/h1-5,20H/b19-5+

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Potential Energy
Epot(MMFF94)=71.3426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.2 g/mol  logS: -5.27204  SlogP: 3.7363  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.38535e-07  Sterimol/B1: 2.09791  Sterimol/B2: 2.10193  Sterimol/B3: 2.56282
  Sterimol/B4: 5.97143  Sterimol/L: 16.5543 
 
 Surface and Volume Properties
  Accessible surface: 491  Positive charged surface: 189.843  Negative charged surface: 301.158  Volume: 241.125
  Hydrophobic surface: 364.738  Hydrophilic surface: 126.262
 
 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.