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IBS-ZINC01751458

 MMsINC code: MMs01772665
Type: Neutral
Formula: C13H20N2O2
SMILES:   O(CCCCCC)c1ccc(cc1)C(NO)=N
InChI:   InChI=1/C13H20N2O2/c1-2-3-4-5-10-17-12-8-6-11(7-9-12)13(14)15-16/h6-9,16H,2-5,10H2,1H3,(H2,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -3.76617  SlogP: 2.94987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119211  Sterimol/B1: 2.37484  Sterimol/B2: 2.37629  Sterimol/B3: 3.74781
  Sterimol/B4: 4.7923  Sterimol/L: 18.3817 
 
 Surface and Volume Properties
  Accessible surface: 517.339  Positive charged surface: 350.601  Negative charged surface: 166.738  Volume: 245.125
  Hydrophobic surface: 353.524  Hydrophilic surface: 163.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.