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NCID-ZINC05606852

 MMsINC code: MMs02479832
Type: Neutral
Formula: C7H6N4O4
SMILES:   O=[N+]([O-])c1ccc(N=NC[N+](=O)[O-])cc1
InChI:   InChI=1/C7H6N4O4/c12-10(13)5-8-9-6-1-3-7(4-2-6)11(14)15/h1-4H,5H2/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.149 g/mol  logS: -2.71026  SlogP: 1.9127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0288985  Sterimol/B1: 2.51254  Sterimol/B2: 2.96164  Sterimol/B3: 3.15103
  Sterimol/B4: 5.15064  Sterimol/L: 14.0944 
 
 Surface and Volume Properties
  Accessible surface: 391.473  Positive charged surface: 149.383  Negative charged surface: 242.089  Volume: 165.875
  Hydrophobic surface: 203.259  Hydrophilic surface: 188.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.