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ASINEX-ZINC06677584

 MMsINC code: MMs00442102
Type: Tautomer
Formula: C8H17N3+2
SMILES:   [nH+]1ccn(CCC[NH3+])c1CC
InChI:   InChI=1/C8H15N3/c1-2-8-10-5-7-11(8)6-3-4-9/h5,7H,2-4,6,9H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.245 g/mol  logS: 0.07848  SlogP: -0.23703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114105  Sterimol/B1: 2.53278  Sterimol/B2: 2.82094  Sterimol/B3: 3.4895
  Sterimol/B4: 6.77602  Sterimol/L: 11.1701 
 
 Surface and Volume Properties
  Accessible surface: 390.959  Positive charged surface: 354.184  Negative charged surface: 36.7752  Volume: 176.5
  Hydrophobic surface: 206.017  Hydrophilic surface: 184.942
 
 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:


MMs00442101
ASINEX-ZINC06677584