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ACDBLOCKS-ZINC01563631

 MMsINC code: MMs00000355
Type: Tautomer
Formula: C5H11N3+2
SMILES:   [nH+]1ccn(c1)CC[NH3+]
InChI:   InChI=1/C5H9N3/c6-1-3-8-4-2-7-5-8/h2,4-5H,1,3,6H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.164 g/mol  logS: 0.47431  SlogP: -1.1895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849158  Sterimol/B1: 2.60026  Sterimol/B2: 2.815  Sterimol/B3: 3.08445
  Sterimol/B4: 4.37312  Sterimol/L: 10.1541 
 
 Surface and Volume Properties
  Accessible surface: 310.393  Positive charged surface: 306.987  Negative charged surface: 3.40608  Volume: 124.75
  Hydrophobic surface: 120.834  Hydrophilic surface: 189.559
 
 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:


MMs00000354
ACDBLOCKS-ZINC01563631