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PUBCHEM-ZINC04787000

 MMsINC code: MMs03171218
Type: Neutral
Formula: C8H8N2O2
SMILES:   OC(=O)c1cc(ccc1N=N)C
InChI:   InChI=1/C8H8N2O2/c1-5-2-3-7(10-9)6(4-5)8(11)12/h2-4,9H,1H3,(H,11,12)/b10-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.164 g/mol  logS: -2.00313  SlogP: 2.35569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157749  Sterimol/B1: 2.10297  Sterimol/B2: 2.51211  Sterimol/B3: 4.32553
  Sterimol/B4: 4.97186  Sterimol/L: 10.2376 
 
 Surface and Volume Properties
  Accessible surface: 345.894  Positive charged surface: 195.61  Negative charged surface: 150.284  Volume: 152.25
  Hydrophobic surface: 199.06  Hydrophilic surface: 146.834
 
 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


MMs03171219
PUBCHEM-ZINC04787000