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CHEMBRIDGE-ZINC04811817

 MMsINC code: MMs00789869
Type: Neutral
Formula: C17H10F3N3O3
SMILES:   FC(F)(F)c1nc(nc(c1)-c1cc([N+](=O)[O-])ccc1O)-c1ccccc1
InChI:   InChI=1/C17H10F3N3O3/c18-17(19,20)15-9-13(12-8-11(23(25)26)6-7-14(12)24)21-16(22-15)10-4-2-1-3-5-10/h1-9,24H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.279 g/mol  logS: -7.00633  SlogP: 4.7547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663171  Sterimol/B1: 3.21745  Sterimol/B2: 3.34973  Sterimol/B3: 4.39033
  Sterimol/B4: 7.82868  Sterimol/L: 15.9609 
 
 Surface and Volume Properties
  Accessible surface: 557.396  Positive charged surface: 215.547  Negative charged surface: 332.268  Volume: 291.875
  Hydrophobic surface: 315.024  Hydrophilic surface: 242.372
 
 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.