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PUBCHEM-ZINC05008924

 MMsINC code: MMs03188947
Type: Neutral
Formula: C4H6N4O2
SMILES:   O=C(NO)c1[nH]cnc1N
InChI:   InChI=1/C4H6N4O2/c5-3-2(4(9)8-10)6-1-7-3/h1,10H,5H2,(H,6,7)(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.118 g/mol  logS: -0.22967  SlogP: -0.8891  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.19767e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09823  Sterimol/B3: 2.45979
  Sterimol/B4: 5.47267  Sterimol/L: 9.66917 
 
 Surface and Volume Properties
  Accessible surface: 297.998  Positive charged surface: 205.38  Negative charged surface: 92.6173  Volume: 118.125
  Hydrophobic surface: 60.4812  Hydrophilic surface: 237.5168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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.