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CHEMBRIDGE-ZINC00436666

 MMsINC code: MMs00614590
Type: Neutral
Formula: C8H6N2O2
SMILES:   o1cccc1\C=C(\C(=O)N)/C#N
InChI:   InChI=1/C8H6N2O2/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-4H,(H2,10,11)/b6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.148 g/mol  logS: -2.28135  SlogP: 0.671884  Reactive groups: 1
 
 Topological Properties
  Globularity: 8.04201e-08  Sterimol/B1: 2.09702  Sterimol/B2: 2.0981  Sterimol/B3: 3.49427
  Sterimol/B4: 4.60041  Sterimol/L: 11.7911 
 
 Surface and Volume Properties
  Accessible surface: 342.649  Positive charged surface: 171.829  Negative charged surface: 170.82  Volume: 149.875
  Hydrophobic surface: 178.702  Hydrophilic surface: 163.947
 
 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.