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PUBCHEM-ZINC05161602

 MMsINC code: MMs03217047
Type: Neutral
Formula: C5H6N6O
SMILES:   ONc1nc(N)c2nc[nH]c2n1
InChI:   InChI=1/C5H6N6O/c6-3-2-4(8-1-7-2)10-5(9-3)11-12/h1,12H,(H4,6,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.144 g/mol  logS: -1.63009  SlogP: -0.2638  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.06205e-07  Sterimol/B1: 2.09772  Sterimol/B2: 2.0979  Sterimol/B3: 3.23111
  Sterimol/B4: 5.25466  Sterimol/L: 11.545 
 
 Surface and Volume Properties
  Accessible surface: 331.422  Positive charged surface: 254.654  Negative charged surface: 76.7683  Volume: 135.125
  Hydrophobic surface: 77.2288  Hydrophilic surface: 254.1932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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.