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PUBCHEM-ZINC02772305

 MMsINC code: MMs02921682
Type: Neutral
Formula: C12H19N3O
SMILES:   O=C(N(CC#N)CC#N)C(CCCC)CC
InChI:   InChI=1/C12H19N3O/c1-3-5-6-11(4-2)12(16)15(9-7-13)10-8-14/h11H,3-6,9-10H2,1-2H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.304 g/mol  logS: -2.88364  SlogP: 2.07857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13826  Sterimol/B1: 3.35117  Sterimol/B2: 3.6953  Sterimol/B3: 4.62705
  Sterimol/B4: 5.22423  Sterimol/L: 13.8357 
 
 Surface and Volume Properties
  Accessible surface: 468.897  Positive charged surface: 297.003  Negative charged surface: 171.894  Volume: 238.625
  Hydrophobic surface: 246.092  Hydrophilic surface: 222.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.