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CHEMBLOCK-ZINC06658087

 MMsINC code: MMs00581543
Type: Tautomer
Formula: C5H11N3+2
SMILES:   [nH+]1ccn(C)c1C[NH3+]
InChI:   InChI=1/C5H9N3/c1-8-3-2-7-5(8)4-6/h2-3H,4,6H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.164 g/mol  logS: 0.66893  SlogP: -0.7933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132103  Sterimol/B1: 1.98536  Sterimol/B2: 2.57071  Sterimol/B3: 2.6255
  Sterimol/B4: 5.80143  Sterimol/L: 9.17694 
 
 Surface and Volume Properties
  Accessible surface: 304.232  Positive charged surface: 301.495  Negative charged surface: 2.73638  Volume: 123.125
  Hydrophobic surface: 119.519  Hydrophilic surface: 184.713
 
 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:


MMs00581542
CHEMBLOCK-ZINC06658087