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PUBCHEM-ZINC05605493

 MMsINC code: MMs03322624
Type: Neutral
Formula: C5H6N6O4
SMILES:   O=C1N=CNC(N=NC(=O)N)=C1N(O)O
InChI:   InChI=1/C5H6N6O4/c6-5(13)10-9-3-2(11(14)15)4(12)8-1-7-3/h1,14-15H,(H2,6,13)(H,7,8,12)/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.141 g/mol  logS: -0.65527  SlogP: -1.0751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000481796  Sterimol/B1: 2.10448  Sterimol/B2: 2.12548  Sterimol/B3: 2.55447
  Sterimol/B4: 7.20255  Sterimol/L: 11.9849 
 
 Surface and Volume Properties
  Accessible surface: 376.365  Positive charged surface: 245.849  Negative charged surface: 130.516  Volume: 159.375
  Hydrophobic surface: 40.1091  Hydrophilic surface: 336.2559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.