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ASINEX-ZINC00310244

 MMsINC code: MMs00115924
Type: Neutral
Formula: C13H11F3N4O3
SMILES:   FC(F)(F)C(=O)Nc1c(n(nc1C)-c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C13H11F3N4O3/c1-7-11(17-12(21)13(14,15)16)8(2)19(18-7)9-3-5-10(6-4-9)20(22)23/h3-6H,1-2H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=125.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.25 g/mol  logS: -4.24088  SlogP: 3.31804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473047  Sterimol/B1: 2.20202  Sterimol/B2: 2.23729  Sterimol/B3: 3.77403
  Sterimol/B4: 6.39469  Sterimol/L: 16.0783 
 
 Surface and Volume Properties
  Accessible surface: 510.541  Positive charged surface: 193.3  Negative charged surface: 317.242  Volume: 257.375
  Hydrophobic surface: 265.636  Hydrophilic surface: 244.905
 
 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.