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PUBCHEM-ZINC05116825

 MMsINC code: MMs03204489
Type: Neutral
Formula: C5H4N6O2
SMILES:   ON(N=O)c1ncnc2[nH]cnc12
InChI:   InChI=1/C5H4N6O2/c12-10-11(13)5-3-4(7-1-6-3)8-2-9-5/h1-2,13H,(H,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.127 g/mol  logS: -1.74082  SlogP: 0.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.09598e-06  Sterimol/B1: 2.09726  Sterimol/B2: 2.09898  Sterimol/B3: 2.41303
  Sterimol/B4: 6.65002  Sterimol/L: 10.8168 
 
 Surface and Volume Properties
  Accessible surface: 324.44  Positive charged surface: 207.786  Negative charged surface: 116.654  Volume: 137.625
  Hydrophobic surface: 164.883  Hydrophilic surface: 159.557
 
 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.