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KEYORGANICS-ZINC04054378

 MMsINC code: MMs02120182
Type: Neutral
Formula: C15H9F3N4O2
SMILES:   FC(F)(F)c1cc(Nc2ncnc3c2cc([N+](=O)[O-])cc3)ccc1
InChI:   InChI=1/C15H9F3N4O2/c16-15(17,18)9-2-1-3-10(6-9)21-14-12-7-11(22(23)24)4-5-13(12)19-8-20-14/h1-8H,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=93.7434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.257 g/mol  logS: -5.91278  SlogP: 4.6119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347087  Sterimol/B1: 2.21523  Sterimol/B2: 2.75056  Sterimol/B3: 4.32569
  Sterimol/B4: 6.93279  Sterimol/L: 15.1609 
 
 Surface and Volume Properties
  Accessible surface: 499.866  Positive charged surface: 194.843  Negative charged surface: 299.991  Volume: 264
  Hydrophobic surface: 249.938  Hydrophilic surface: 249.928
 
 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.