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PUBCHEM-ZINC06160399

 MMsINC code: MMs03571651
Type: Neutral
Formula: C12H19N3O
SMILES:   O=C(n1ccnc1CC)NC1CCCCC1
InChI:   InChI=1/C12H19N3O/c1-2-11-13-8-9-15(11)12(16)14-10-6-4-3-5-7-10/h8-10H,2-7H2,1H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.304 g/mol  logS: -1.77684  SlogP: 2.33587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763564  Sterimol/B1: 2.46661  Sterimol/B2: 2.95273  Sterimol/B3: 3.50077
  Sterimol/B4: 6.74406  Sterimol/L: 12.8226 
 
 Surface and Volume Properties
  Accessible surface: 453.98  Positive charged surface: 348.468  Negative charged surface: 105.513  Volume: 226.875
  Hydrophobic surface: 370.803  Hydrophilic surface: 83.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.