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PUBCHEM-ZINC06184862

 MMsINC code: MMs03585850
Type: Neutral
Formula: C6H16N4-2
SMILES:   NCC[N-]CC[N-]CCN
InChI:   InChI=1/C6H16N4/c7-1-3-9-5-6-10-4-2-8/h1-8H2/q-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.222 g/mol  logS: 1.44408  SlogP: -0.3488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028377  Sterimol/B1: 2.1143  Sterimol/B2: 2.37563  Sterimol/B3: 2.376
  Sterimol/B4: 3.2158  Sterimol/L: 15.2411 
 
 Surface and Volume Properties
  Accessible surface: 404.323  Positive charged surface: 330.705  Negative charged surface: 73.6179  Volume: 162.375
  Hydrophobic surface: 246.433  Hydrophilic surface: 157.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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: no related molecules available.