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PUBCHEM-ZINC06092718

 MMsINC code: MMs03538872
Type: Neutral
Formula: C7H6N2O2
SMILES:   OC(=O)c1ccc(N=N)cc1
InChI:   InChI=1/C7H6N2O2/c8-9-6-3-1-5(2-4-6)7(10)11/h1-4,8H,(H,10,11)/b9-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.137 g/mol  logS: -1.52921  SlogP: 2.04727  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.16664e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0986  Sterimol/B3: 2.51332
  Sterimol/B4: 4.86224  Sterimol/L: 11.4526 
 
 Surface and Volume Properties
  Accessible surface: 319.695  Positive charged surface: 163.081  Negative charged surface: 156.614  Volume: 133.5
  Hydrophobic surface: 167.402  Hydrophilic surface: 152.293
 
 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


MMs03538873
PUBCHEM-ZINC06092718