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PUBCHEM-ZINC06425050

 MMsINC code: MMs03724629
Type: Neutral
Formula: C16H12N4O5
SMILES:   Oc1[nH]c2c(cc([N+](=O)[O-])cc2C)c1N=NC(=O)c1ccc(O)cc1
InChI:   InChI=1/C16H12N4O5/c1-8-6-10(20(24)25)7-12-13(8)17-16(23)14(12)18-19-15(22)9-2-4-11(21)5-3-9/h2-7,17,21,23H,1H3/b19-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.295 g/mol  logS: -4.43699  SlogP: 3.71982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00403543  Sterimol/B1: 2.08065  Sterimol/B2: 2.25131  Sterimol/B3: 2.50794
  Sterimol/B4: 7.84105  Sterimol/L: 17.5547 
 
 Surface and Volume Properties
  Accessible surface: 562.441  Positive charged surface: 264.09  Negative charged surface: 292.539  Volume: 288.75
  Hydrophobic surface: 330.291  Hydrophilic surface: 232.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.