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ASINEX-ZINC00873798

 MMsINC code: MMs00202938
Type: Neutral
Formula: C12H16N3+
SMILES:   [nH+]1cc(n(C)c1N)-c1cc(C)c(cc1)C
InChI:   InChI=1/C12H15N3/c1-8-4-5-10(6-9(8)2)11-7-14-12(13)15(11)3/h4-7H,1-3H3,(H2,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.09508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.281 g/mol  logS: -3.52436  SlogP: 2.06444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832688  Sterimol/B1: 2.9114  Sterimol/B2: 3.53048  Sterimol/B3: 3.53872
  Sterimol/B4: 4.52441  Sterimol/L: 13.2008 
 
 Surface and Volume Properties
  Accessible surface: 435.801  Positive charged surface: 337.262  Negative charged surface: 98.5385  Volume: 216.125
  Hydrophobic surface: 288.773  Hydrophilic surface: 147.028
 
 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


MMs00202939
ASINEX-ZINC00873798