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PUBCHEM-ZINC05568559

 MMsINC code: MMs03309309
Type: Neutral
Formula: C14H9F3N4O2
SMILES:   FC(F)(F)c1cc(ccc1)Cn1nnc2cc([N+](=O)[O-])ccc12
InChI:   InChI=1/C14H9F3N4O2/c15-14(16,17)10-3-1-2-9(6-10)8-20-13-5-4-11(21(22)23)7-12(13)18-19-20/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.246 g/mol  logS: -4.66535  SlogP: 3.9845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104597  Sterimol/B1: 2.29952  Sterimol/B2: 3.68987  Sterimol/B3: 4.62789
  Sterimol/B4: 5.67702  Sterimol/L: 13.7377 
 
 Surface and Volume Properties
  Accessible surface: 490.621  Positive charged surface: 160.074  Negative charged surface: 330.547  Volume: 255.25
  Hydrophobic surface: 240.36  Hydrophilic surface: 250.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.