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NCID-ZINC04887284

 MMsINC code: MMs02412661
Type: Neutral
Formula: C13H10N4O4
SMILES:   O=[N+]([O-])c1cc(ccc1)\C=N/Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H10N4O4/c18-16(19)12-6-4-11(5-7-12)15-14-9-10-2-1-3-13(8-10)17(20)21/h1-9,15H/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.247 g/mol  logS: -4.58737  SlogP: 2.949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191972  Sterimol/B1: 2.097  Sterimol/B2: 2.43396  Sterimol/B3: 3.5003
  Sterimol/B4: 5.9299  Sterimol/L: 16.9937 
 
 Surface and Volume Properties
  Accessible surface: 494.563  Positive charged surface: 203.94  Negative charged surface: 290.623  Volume: 243.5
  Hydrophobic surface: 288.993  Hydrophilic surface: 205.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.