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APOLLO-ZINC01672465

 MMsINC code: MMs00049721
Type: Neutral
Formula: C7H14N2
SMILES:   N(CCCC)CCC#N
InChI:   InChI=1/C7H14N2/c1-2-3-6-9-7-4-5-8/h9H,2-4,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.04485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.203 g/mol  logS: -0.66097  SlogP: 1.28978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488726  Sterimol/B1: 2.50885  Sterimol/B2: 2.53374  Sterimol/B3: 2.54272
  Sterimol/B4: 3.04384  Sterimol/L: 13.9036 
 
 Surface and Volume Properties
  Accessible surface: 365.408  Positive charged surface: 277.977  Negative charged surface: 87.4308  Volume: 151
  Hydrophobic surface: 242.191  Hydrophilic surface: 123.217
 
 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


MMs00049722
APOLLO-ZINC01672465