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PUBCHEM-ZINC05785130

 MMsINC code: MMs03385139
Type: Neutral
Formula: C7H7N3O3
SMILES:   O=C(N=N)c1cc(N(O)O)ccc1
InChI:   InChI=1/C7H7N3O3/c8-9-7(11)5-2-1-3-6(4-5)10(12)13/h1-4,8,12-13H/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.151 g/mol  logS: -1.21882  SlogP: 1.44257  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.08055e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09857  Sterimol/B3: 2.56302
  Sterimol/B4: 5.92174  Sterimol/L: 12.6048 
 
 Surface and Volume Properties
  Accessible surface: 355.079  Positive charged surface: 173.296  Negative charged surface: 181.784  Volume: 154.875
  Hydrophobic surface: 145.303  Hydrophilic surface: 209.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.