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PUBCHEM-ZINC06349099

 MMsINC code: MMs03679164
Type: Neutral
Formula: C12H19N3O
SMILES:   O=C(N(CCC#N)CCC#N)C(CC)CC
InChI:   InChI=1/C12H19N3O/c1-3-11(4-2)12(16)15(9-5-7-13)10-6-8-14/h11H,3-6,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.304 g/mol  logS: -1.61704  SlogP: 2.07857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206844  Sterimol/B1: 2.5022  Sterimol/B2: 2.54507  Sterimol/B3: 5.00579
  Sterimol/B4: 8.42596  Sterimol/L: 13.2481 
 
 Surface and Volume Properties
  Accessible surface: 460.93  Positive charged surface: 293.545  Negative charged surface: 167.385  Volume: 237.625
  Hydrophobic surface: 239.308  Hydrophilic surface: 221.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.