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CHEMBRIDGE-ZINC04948031

 MMsINC code: MMs00812602
Type: Neutral
Formula: C13H11N3O4
SMILES:   Oc1cc(O)ccc1\C=N\Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H11N3O4/c17-12-5-4-9(13(18)7-12)8-14-15-10-2-1-3-11(6-10)16(19)20/h1-8,15,17-18H/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.248 g/mol  logS: -3.07324  SlogP: 2.452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00304454  Sterimol/B1: 2.10529  Sterimol/B2: 2.22219  Sterimol/B3: 2.56155
  Sterimol/B4: 5.95896  Sterimol/L: 16.8195 
 
 Surface and Volume Properties
  Accessible surface: 491.715  Positive charged surface: 252.457  Negative charged surface: 239.258  Volume: 241.875
  Hydrophobic surface: 281.989  Hydrophilic surface: 209.726
 
 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.