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ASINEX-ZINC02568410

 MMsINC code: MMs00275013
Type: Tautomer
Formula: C12H19N3+2
SMILES:   [nH+]1c2c([nH]c1CCCCC[NH3+])cccc2
InChI:   InChI=1/C12H17N3/c13-9-5-1-2-8-12-14-10-6-3-4-7-11(10)15-12/h3-4,6-7H,1-2,5,8-9,13H2,(H,14,15)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.305 g/mol  logS: -1.91932  SlogP: 0.93667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510262  Sterimol/B1: 2.22487  Sterimol/B2: 3.31199  Sterimol/B3: 4.08035
  Sterimol/B4: 4.71522  Sterimol/L: 16.2115 
 
 Surface and Volume Properties
  Accessible surface: 471.189  Positive charged surface: 378.898  Negative charged surface: 92.2914  Volume: 224.25
  Hydrophobic surface: 322.177  Hydrophilic surface: 149.012
 
 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:


MMs00275012
ASINEX-ZINC02568410