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PUBCHEM-ZINC02689949

 MMsINC code: MMs02910180
Type: Neutral
Formula: C16H20N2O2
SMILES:   O(CCCCCC)c1ccc(cc1)C1=NNC(=O)C=C1
InChI:   InChI=1/C16H20N2O2/c1-2-3-4-5-12-20-14-8-6-13(7-9-14)15-10-11-16(19)18-17-15/h6-11H,2-5,12H2,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.348 g/mol  logS: -4.84873  SlogP: 3.0358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00917273  Sterimol/B1: 2.37572  Sterimol/B2: 2.37654  Sterimol/B3: 3.81518
  Sterimol/B4: 4.89735  Sterimol/L: 20.4404 
 
 Surface and Volume Properties
  Accessible surface: 558.475  Positive charged surface: 361.117  Negative charged surface: 197.358  Volume: 275.5
  Hydrophobic surface: 421.63  Hydrophilic surface: 136.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.