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PUBCHEM-ZINC05491319

 MMsINC code: MMs03285658
Type: Neutral
Formula: C8H6N2O2
SMILES:   O1NC(=O)N=C1c1ccccc1
InChI:   InChI=1/C8H6N2O2/c11-8-9-7(12-10-8)6-4-2-1-3-5-6/h1-5H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.148 g/mol  logS: -2.35067  SlogP: 1.088  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.49922e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09957  Sterimol/B3: 3.61747
  Sterimol/B4: 3.64092  Sterimol/L: 11.6159 
 
 Surface and Volume Properties
  Accessible surface: 337.202  Positive charged surface: 169.289  Negative charged surface: 167.913  Volume: 144.375
  Hydrophobic surface: 206.618  Hydrophilic surface: 130.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.