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ASINEX-ZINC00226437

 MMsINC code: MMs00094387
Type: Neutral
Formula: C12H16N3+
SMILES:   [nH+]1c2cc(ccc2[nH]c1N1CCCC1)C
InChI:   InChI=1/C12H15N3/c1-9-4-5-10-11(8-9)14-12(13-10)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3,(H,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.08371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.281 g/mol  logS: -3.33564  SlogP: 1.89062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312375  Sterimol/B1: 2.79839  Sterimol/B2: 2.79844  Sterimol/B3: 3.00484
  Sterimol/B4: 5.19461  Sterimol/L: 13.749 
 
 Surface and Volume Properties
  Accessible surface: 429.138  Positive charged surface: 324.524  Negative charged surface: 104.614  Volume: 209.625
  Hydrophobic surface: 365.087  Hydrophilic surface: 64.051
 
 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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Ions/Tautomers related molecules


MMs00094388
ASINEX-ZINC00226437