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IBS-ZINC00492793

 MMsINC code: MMs01738751
Type: Neutral
Formula: C6H6N2O3
SMILES:   o1c(ccc1\C=N\O)\C=N\O
InChI:   InChI=1/C6H6N2O3/c9-7-3-5-1-2-6(11-5)4-8-10/h1-4,9-10H/b7-3+,8-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.125 g/mol  logS: -0.93203  SlogP: 0.8958  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.79872e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09813  Sterimol/B3: 2.35285
  Sterimol/B4: 5.79562  Sterimol/L: 11.7099 
 
 Surface and Volume Properties
  Accessible surface: 350.066  Positive charged surface: 211.397  Negative charged surface: 138.669  Volume: 134.375
  Hydrophobic surface: 136.926  Hydrophilic surface: 213.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.