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PUBCHEM-ZINC05413018

 MMsINC code: MMs03261121
Type: Neutral
Formula: C6H7N3O2
SMILES:   O\C(\N=N)=C\1/N(O)C=CC=C/1
InChI:   InChI=1/C6H7N3O2/c7-8-6(10)5-3-1-2-4-9(5)11/h1-4,7,10-11H/b6-5+,8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.141 g/mol  logS: -0.53492  SlogP: 1.51917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00119168  Sterimol/B1: 2.097  Sterimol/B2: 2.17554  Sterimol/B3: 2.71142
  Sterimol/B4: 5.43418  Sterimol/L: 10.6528 
 
 Surface and Volume Properties
  Accessible surface: 321.933  Positive charged surface: 180.83  Negative charged surface: 141.103  Volume: 134.125
  Hydrophobic surface: 168.853  Hydrophilic surface: 153.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.