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NCID-ZINC05508843

 MMsINC code: MMs02469454
Type: Neutral
Formula: C8H10N4O2
SMILES:   O=[N+]([O-])c1ccc(N=NN(C)C)cc1
InChI:   InChI=1/C8H10N4O2/c1-11(2)10-9-7-3-5-8(6-4-7)12(13)14/h3-6H,1-2H3/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.194 g/mol  logS: -2.01692  SlogP: 2.1551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120474  Sterimol/B1: 2.37515  Sterimol/B2: 2.5145  Sterimol/B3: 2.67357
  Sterimol/B4: 4.94384  Sterimol/L: 13.6874 
 
 Surface and Volume Properties
  Accessible surface: 410.905  Positive charged surface: 247.965  Negative charged surface: 162.94  Volume: 178.25
  Hydrophobic surface: 326.39  Hydrophilic surface: 84.515
 
 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.