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PUBCHEM-ZINC05113907

 MMsINC code: MMs03201996
Type: Neutral
Formula: C6H17N3
SMILES:   NC(CCCN)CCN
InChI:   InChI=1/C6H17N3/c7-4-1-2-6(9)3-5-8/h6H,1-5,7-9H2/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-3.61681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.223 g/mol  logS: 0.73007  SlogP: -0.5986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692544  Sterimol/B1: 2.65379  Sterimol/B2: 3.07262  Sterimol/B3: 3.26621
  Sterimol/B4: 3.35998  Sterimol/L: 12.9232 
 
 Surface and Volume Properties
  Accessible surface: 358.865  Positive charged surface: 310.961  Negative charged surface: 47.904  Volume: 152.125
  Hydrophobic surface: 180.221  Hydrophilic surface: 178.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03201997
PUBCHEM-ZINC05113907