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PUBCHEM-ZINC06557523

 MMsINC code: MMs03795413
Type: Neutral
Formula: C8H7N5O2
SMILES:   ON(O)c1ccccc1C1=NC(N=N1)=N
InChI:   InChI=1/C8H7N5O2/c9-8-10-7(11-12-8)5-3-1-2-4-6(5)13(14)15/h1-4,9,14-15H/b9-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.177 g/mol  logS: -2.00047  SlogP: 1.41857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569254  Sterimol/B1: 2.43041  Sterimol/B2: 2.85459  Sterimol/B3: 2.90965
  Sterimol/B4: 6.28679  Sterimol/L: 12.1562 
 
 Surface and Volume Properties
  Accessible surface: 376.601  Positive charged surface: 195.03  Negative charged surface: 181.571  Volume: 174.125
  Hydrophobic surface: 164.261  Hydrophilic surface: 212.34
 
 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.