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ASINEX-ZINC04992656

 MMsINC code: MMs00424787
Type: Tautomer
Formula: C11H17N3+2
SMILES:   [nH+]1c2c([nH]c1CCC[NH2+]C)cccc2
InChI:   InChI=1/C11H15N3/c1-12-8-4-7-11-13-9-5-2-3-6-10(9)14-11/h2-3,5-6,12H,4,7-8H2,1H3,(H,13,14)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.278 g/mol  logS: -1.59136  SlogP: 0.10777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471257  Sterimol/B1: 2.42244  Sterimol/B2: 3.63835  Sterimol/B3: 4.01249
  Sterimol/B4: 4.01545  Sterimol/L: 15.0107 
 
 Surface and Volume Properties
  Accessible surface: 443.451  Positive charged surface: 357.539  Negative charged surface: 85.912  Volume: 208.125
  Hydrophobic surface: 311.543  Hydrophilic surface: 131.908
 
 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:


MMs00424786
ASINEX-ZINC04992656