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CHEMBRIDGE-ZINC04974113

 MMsINC code: MMs00816272
Type: Neutral
Formula: C12H6FN5O5
SMILES:   Fc1cc(Nc2c3nonc3c([N+](=O)[O-])cc2[N+](=O)[O-])ccc1
InChI:   InChI=1/C12H6FN5O5/c13-6-2-1-3-7(4-6)14-10-8(17(19)20)5-9(18(21)22)11-12(10)16-23-15-11/h1-5,14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.208 g/mol  logS: -5.33529  SlogP: 2.9219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158336  Sterimol/B1: 3.48681  Sterimol/B2: 4.63552  Sterimol/B3: 4.64043
  Sterimol/B4: 5.50991  Sterimol/L: 13.7216 
 
 Surface and Volume Properties
  Accessible surface: 460.494  Positive charged surface: 168.459  Negative charged surface: 292.035  Volume: 234.875
  Hydrophobic surface: 214.685  Hydrophilic surface: 245.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.