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PUBCHEM-ZINC06536101

 MMsINC code: MMs03787049
Type: Neutral
Formula: C16H12N4O4
SMILES:   Oc1[nH]c2c(cccc2)c1N=NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H12N4O4/c21-14(9-10-5-7-11(8-6-10)20(23)24)18-19-15-12-3-1-2-4-13(12)17-16(15)22/h1-8,17,22H,9H2/b19-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.296 g/mol  logS: -4.69994  SlogP: 3.63467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365681  Sterimol/B1: 2.55026  Sterimol/B2: 3.55523  Sterimol/B3: 3.73513
  Sterimol/B4: 6.91217  Sterimol/L: 18.3014 
 
 Surface and Volume Properties
  Accessible surface: 565.197  Positive charged surface: 270.801  Negative charged surface: 288.552  Volume: 282.125
  Hydrophobic surface: 377.85  Hydrophilic surface: 187.347
 
 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.