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PUBCHEM-ZINC05996332

 MMsINC code: MMs03480311
Type: Neutral
Formula: C6H17N3
SMILES:   N(CCNC)(CCN)C
InChI:   InChI=1/C6H17N3/c1-8-4-6-9(2)5-3-7/h8H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.223 g/mol  logS: 1.05327  SlogP: -0.9037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070191  Sterimol/B1: 2.62682  Sterimol/B2: 2.90529  Sterimol/B3: 3.32826
  Sterimol/B4: 3.75099  Sterimol/L: 12.967 
 
 Surface and Volume Properties
  Accessible surface: 366.563  Positive charged surface: 341.875  Negative charged surface: 24.688  Volume: 155.375
  Hydrophobic surface: 269.66  Hydrophilic surface: 96.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03480312
PUBCHEM-ZINC05996332