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ENAMINE-ZINC01673364

 MMsINC code: MMs01243279
Type: Neutral
Formula: C8H14N4
SMILES:   N(CCC#N)CCNCCC#N
InChI:   InChI=1/C8H14N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-2,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.228 g/mol  logS: 0.357  SlogP: -0.007032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320942  Sterimol/B1: 2.26157  Sterimol/B2: 2.47222  Sterimol/B3: 2.75285
  Sterimol/B4: 3.38495  Sterimol/L: 16.7978 
 
 Surface and Volume Properties
  Accessible surface: 425.426  Positive charged surface: 318.819  Negative charged surface: 106.607  Volume: 182.375
  Hydrophobic surface: 228.357  Hydrophilic surface: 197.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01243281
ENAMINE-ZINC01673364


MMs01243280
ENAMINE-ZINC01673364