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PUBCHEM-ZINC02014155

 MMsINC code: MMs02850923
Type: Neutral
Formula: C8H13N3
SMILES:   N(CCCC#N)CCCC#N
InChI:   InChI=1/C8H13N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-4,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.16583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.213 g/mol  logS: -0.2796  SlogP: 1.18357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411914  Sterimol/B1: 2.42888  Sterimol/B2: 2.51031  Sterimol/B3: 2.60965
  Sterimol/B4: 3.08974  Sterimol/L: 15.5268 
 
 Surface and Volume Properties
  Accessible surface: 396.812  Positive charged surface: 285.579  Negative charged surface: 111.233  Volume: 171.375
  Hydrophobic surface: 218.045  Hydrophilic surface: 178.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02850924
PUBCHEM-ZINC02014155