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PUBCHEM-ZINC05116727

 MMsINC code: MMs03204418
Type: Ionized
Formula: C6H12N3+
SMILES:   [NH3+]CCc1nccn1C
InChI:   InChI=1/C6H11N3/c1-9-5-4-8-6(9)2-3-7/h4-5H,2-3,7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.34589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.183 g/mol  logS: 0.58307  SlogP: -0.43633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531245  Sterimol/B1: 1.969  Sterimol/B2: 2.38389  Sterimol/B3: 2.38436
  Sterimol/B4: 6.07455  Sterimol/L: 10.5894 
 
 Surface and Volume Properties
  Accessible surface: 329.084  Positive charged surface: 295.473  Negative charged surface: 33.6115  Volume: 137.625
  Hydrophobic surface: 215.176  Hydrophilic surface: 113.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03204417
PUBCHEM-ZINC05116727