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PUBCHEM-ZINC06404142

 MMsINC code: MMs03708729
Type: Neutral
Formula: C16H19N3O2
SMILES:   O(C)c1ccc(cc1)\C=C/1\NC(=NC\1=O)N1CCCCC1
InChI:   InChI=1/C16H19N3O2/c1-21-13-7-5-12(6-8-13)11-14-15(20)18-16(17-14)19-9-3-2-4-10-19/h5-8,11H,2-4,9-10H2,1H3,(H,17,18,20)/b14-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.347 g/mol  logS: -3.27306  SlogP: 2.0078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300738  Sterimol/B1: 2.27518  Sterimol/B2: 3.24182  Sterimol/B3: 3.41748
  Sterimol/B4: 5.8761  Sterimol/L: 17.5783 
 
 Surface and Volume Properties
  Accessible surface: 532.349  Positive charged surface: 395.465  Negative charged surface: 136.884  Volume: 278
  Hydrophobic surface: 434.276  Hydrophilic surface: 98.073
 
 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.