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PUBCHEM-ZINC06025493

 MMsINC code: MMs03500474
Type: Neutral
Formula: C11H7F4N3O3
SMILES:   FC(F)(C(F)F)c1[nH]nc(c1)-c1cc([N+](=O)[O-])ccc1O
InChI:   InChI=1/C11H7F4N3O3/c12-10(13)11(14,15)9-4-7(16-17-9)6-3-5(18(20)21)1-2-8(6)19/h1-4,10,19H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.187 g/mol  logS: -4.00231  SlogP: 3.7788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356902  Sterimol/B1: 2.88216  Sterimol/B2: 2.98512  Sterimol/B3: 3.46217
  Sterimol/B4: 5.33761  Sterimol/L: 14.9058 
 
 Surface and Volume Properties
  Accessible surface: 454.451  Positive charged surface: 162.82  Negative charged surface: 291.632  Volume: 219.125
  Hydrophobic surface: 144.988  Hydrophilic surface: 309.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.