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PUBCHEM-ZINC05504275

 MMsINC code: MMs03290793
Type: Neutral
Formula: C5H7N5O3
SMILES:   O=C(N=N)c1n(C)c(nc1)N(O)O
InChI:   InChI=1/C5H7N5O3/c1-9-3(4(11)8-6)2-7-5(9)10(12)13/h2,6,12-13H,1H3/b8-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.143 g/mol  logS: -0.47171  SlogP: 0.53527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503228  Sterimol/B1: 1.98335  Sterimol/B2: 2.49701  Sterimol/B3: 3.12436
  Sterimol/B4: 6.12071  Sterimol/L: 11.616 
 
 Surface and Volume Properties
  Accessible surface: 359.734  Positive charged surface: 229.207  Negative charged surface: 130.527  Volume: 149.25
  Hydrophobic surface: 115.464  Hydrophilic surface: 244.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.