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PUBCHEM-ZINC03650533

 MMsINC code: MMs03033889
Type: Neutral
Formula: C7H14N2
SMILES:   N(CCCCC)CC#N
InChI:   InChI=1/C7H14N2/c1-2-3-4-6-9-7-5-8/h9H,2-4,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.39449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.203 g/mol  logS: -1.29427  SlogP: 1.28978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496932  Sterimol/B1: 2.42328  Sterimol/B2: 2.43947  Sterimol/B3: 2.56032
  Sterimol/B4: 3.21354  Sterimol/L: 13.8521 
 
 Surface and Volume Properties
  Accessible surface: 367.345  Positive charged surface: 276.096  Negative charged surface: 91.2483  Volume: 151.875
  Hydrophobic surface: 230.534  Hydrophilic surface: 136.811
 
 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.