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NCID-ZINC01596961

 MMsINC code: MMs02250898
Type: Neutral
Formula: C8H14N2
SMILES:   NCC1CCC(CC1)C#N
InChI:   InChI=1/C8H14N2/c9-5-7-1-2-8(6-10)4-3-7/h7-8H,1-5,9H2/t7-,8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.3261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.214 g/mol  logS: -0.448  SlogP: 1.27508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139707  Sterimol/B1: 2.39081  Sterimol/B2: 2.80045  Sterimol/B3: 3.04049
  Sterimol/B4: 5.07991  Sterimol/L: 11.8067 
 
 Surface and Volume Properties
  Accessible surface: 339.016  Positive charged surface: 256.475  Negative charged surface: 82.5413  Volume: 152.75
  Hydrophobic surface: 206.189  Hydrophilic surface: 132.827
 
 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


MMs02250899
NCID-ZINC01596961