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PUBCHEM-ZINC01845224

 MMsINC code: MMs02823661
Type: Neutral
Formula: C7H16N4
SMILES:   N(CCC#N)(CCN)CCN
InChI:   InChI=1/C7H16N4/c8-2-1-5-11(6-3-9)7-4-10/h1,3-7,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.233 g/mol  logS: 0.86956  SlogP: -0.880516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139412  Sterimol/B1: 2.55485  Sterimol/B2: 3.4441  Sterimol/B3: 4.43566
  Sterimol/B4: 6.66019  Sterimol/L: 10.6171 
 
 Surface and Volume Properties
  Accessible surface: 392.23  Positive charged surface: 313.161  Negative charged surface: 79.069  Volume: 171.625
  Hydrophobic surface: 176.284  Hydrophilic surface: 215.946
 
 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


MMs02823662
PUBCHEM-ZINC01845224