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PUBCHEM-ZINC05113942

 MMsINC code: MMs03202031
Type: Ionized
Formula: C6H20N3+3
SMILES:   [NH3+]C(CCC[NH3+])CC[NH3+]
InChI:   InChI=1/C6H17N3/c7-4-1-2-6(9)3-5-8/h6H,1-5,7-9H2/p+3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.247 g/mol  logS: 0.80324  SlogP: -2.749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661375  Sterimol/B1: 2.85744  Sterimol/B2: 3.12144  Sterimol/B3: 3.38655
  Sterimol/B4: 3.54749  Sterimol/L: 13.009 
 
 Surface and Volume Properties
  Accessible surface: 380.212  Positive charged surface: 369.528  Negative charged surface: 10.6839  Volume: 163.25
  Hydrophobic surface: 163.225  Hydrophilic surface: 216.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03202030
PUBCHEM-ZINC05113942