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AURORAFEINCHEMIE-ZINC00134589

 MMsINC code: MMs00445946
Type: Neutral
Formula: C10H6N2O2
SMILES:   OC=1c2c(NC(=O)C=1C#N)cccc2
InChI:   InChI=1/C10H6N2O2/c11-5-7-9(13)6-3-1-2-4-8(6)12-10(7)14/h1-4H,(H2,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.17 g/mol  logS: -2.27623  SlogP: 1.43138  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.32037e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09866  Sterimol/B3: 2.90313
  Sterimol/B4: 5.27767  Sterimol/L: 12.0184 
 
 Surface and Volume Properties
  Accessible surface: 353.588  Positive charged surface: 181.793  Negative charged surface: 171.796  Volume: 167
  Hydrophobic surface: 180.692  Hydrophilic surface: 172.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.