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PUBCHEM-ZINC05116020

 MMsINC code: MMs03203822
Type: Ionized
Formula: C6H12N3+
SMILES:   [NH3+]CCc1[nH]c(nc1)C
InChI:   InChI=1/C6H11N3/c1-5-8-4-6(9-5)2-3-7/h4H,2-3,7H2,1H3,(H,8,9)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.183 g/mol  logS: 0.16369  SlogP: -0.49751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688961  Sterimol/B1: 2.39778  Sterimol/B2: 2.61307  Sterimol/B3: 3.20184
  Sterimol/B4: 4.47487  Sterimol/L: 11.3767 
 
 Surface and Volume Properties
  Accessible surface: 339.03  Positive charged surface: 290.483  Negative charged surface: 48.5465  Volume: 137.125
  Hydrophobic surface: 213.326  Hydrophilic surface: 125.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03203821
PUBCHEM-ZINC05116020