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CHEMBLOCK-ZINC04628954

 MMsINC code: MMs00566826
Type: Neutral
Formula: C15H7F3N4O3
SMILES:   FC(F)(F)Oc1ccc(Nc2cc(C#N)c(cc2[N+](=O)[O-])C#N)cc1
InChI:   InChI=1/C15H7F3N4O3/c16-15(17,18)25-12-3-1-11(2-4-12)21-13-5-9(7-19)10(8-20)6-14(13)22(23)24/h1-6,21H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.24 g/mol  logS: -5.68662  SlogP: 4.40027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166991  Sterimol/B1: 2.55491  Sterimol/B2: 5.07586  Sterimol/B3: 5.26365
  Sterimol/B4: 6.33483  Sterimol/L: 15.3425 
 
 Surface and Volume Properties
  Accessible surface: 522.911  Positive charged surface: 187.234  Negative charged surface: 335.677  Volume: 268.75
  Hydrophobic surface: 181.064  Hydrophilic surface: 341.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.