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CHEMSTAR-ZINC00043635

 MMsINC code: MMs01072368
Type: Neutral
Formula: C9H8N2O2
SMILES:   o1c(ccc1\C=C(\C(=O)N)/C#N)C
InChI:   InChI=1/C9H8N2O2/c1-6-2-3-8(13-6)4-7(5-10)9(11)12/h2-4H,1H3,(H2,11,12)/b7-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.175 g/mol  logS: -2.59474  SlogP: 0.980304  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0091301  Sterimol/B1: 2.09777  Sterimol/B2: 2.51196  Sterimol/B3: 3.00743
  Sterimol/B4: 5.68658  Sterimol/L: 12.1768 
 
 Surface and Volume Properties
  Accessible surface: 374.373  Positive charged surface: 205.794  Negative charged surface: 168.58  Volume: 166.625
  Hydrophobic surface: 213.805  Hydrophilic surface: 160.568
 
 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.