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ASINEX-ZINC04611554

 MMsINC code: MMs00356090
Type: Neutral
Formula: C13H8FN3O6
SMILES:   Fc1ccc(Nc2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])C(O)=O)cc1
InChI:   InChI=1/C13H8FN3O6/c14-7-1-3-8(4-2-7)15-12-10(13(18)19)5-9(16(20)21)6-11(12)17(22)23/h1-6,15H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.22 g/mol  logS: -4.85004  SlogP: 3.0839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160462  Sterimol/B1: 2.65793  Sterimol/B2: 5.07127  Sterimol/B3: 5.39188
  Sterimol/B4: 5.65489  Sterimol/L: 13.6264 
 
 Surface and Volume Properties
  Accessible surface: 478.287  Positive charged surface: 188.205  Negative charged surface: 290.081  Volume: 245.75
  Hydrophobic surface: 235.084  Hydrophilic surface: 243.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00356091
ASINEX-ZINC04611554