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PUBCHEM-ZINC06815396

 MMsINC code: MMs03865925
Type: Neutral
Formula: C14H12N4O4
SMILES:   Oc1c(cccc1[N+](=O)[O-])\C=N\NC(=O)c1ccc(nc1)C
InChI:   InChI=1/C14H12N4O4/c1-9-5-6-11(7-15-9)14(20)17-16-8-10-3-2-4-12(13(10)19)18(21)22/h2-8,19H,1H3,(H,17,20)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.274 g/mol  logS: -3.02168  SlogP: 1.76772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00315989  Sterimol/B1: 2.10217  Sterimol/B2: 2.50917  Sterimol/B3: 3.87607
  Sterimol/B4: 5.38021  Sterimol/L: 17.5169 
 
 Surface and Volume Properties
  Accessible surface: 531.159  Positive charged surface: 298.976  Negative charged surface: 232.183  Volume: 261.5
  Hydrophobic surface: 345.106  Hydrophilic surface: 186.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.