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PUBCHEM-ZINC05529225

 MMsINC code: MMs03299127
Type: Neutral
Formula: C10H16N2O
SMILES:   O=C(N1C(CCCC1C)C)CC#N
InChI:   InChI=1/C10H16N2O/c1-8-4-3-5-9(2)12(8)10(13)6-7-11/h8-9H,3-6H2,1-2H3/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.251 g/mol  logS: -1.32498  SlogP: 1.68958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256697  Sterimol/B1: 2.21567  Sterimol/B2: 2.48951  Sterimol/B3: 4.8435
  Sterimol/B4: 6.57514  Sterimol/L: 11.6704 
 
 Surface and Volume Properties
  Accessible surface: 383.276  Positive charged surface: 264.284  Negative charged surface: 118.991  Volume: 190.125
  Hydrophobic surface: 249.11  Hydrophilic surface: 134.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.