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PUBCHEM-ZINC05116857

 MMsINC code: MMs03204516
Type: Ionized
Formula: C6H13N3+2
SMILES:   [nH+]1c[nH]cc1CCC[NH3+]
InChI:   InChI=1/C6H11N3/c7-3-1-2-6-4-8-5-9-6/h4-5H,1-3,7H2,(H,8,9)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.191 g/mol  logS: -0.0214  SlogP: -0.99673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941285  Sterimol/B1: 2.55673  Sterimol/B2: 2.61923  Sterimol/B3: 3.22395
  Sterimol/B4: 4.40631  Sterimol/L: 11.2845 
 
 Surface and Volume Properties
  Accessible surface: 343.265  Positive charged surface: 332.574  Negative charged surface: 10.6905  Volume: 141.125
  Hydrophobic surface: 151.067  Hydrophilic surface: 192.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs03204515
PUBCHEM-ZINC05116857