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IBS-ZINC04339842

 MMsINC code: MMs01885352
Type: Neutral
Formula: C12H16N3+
SMILES:   [nH+]1c2c(cccc2)c(N)c(C)c1N(C)C
InChI:   InChI=1/C12H15N3/c1-8-11(13)9-6-4-5-7-10(9)14-12(8)15(2)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)=61.3973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.281 g/mol  logS: -2.06905  SlogP: 1.61052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689897  Sterimol/B1: 2.70757  Sterimol/B2: 3.05746  Sterimol/B3: 3.66667
  Sterimol/B4: 6.61159  Sterimol/L: 12.0041 
 
 Surface and Volume Properties
  Accessible surface: 422.666  Positive charged surface: 313.748  Negative charged surface: 103.14  Volume: 215
  Hydrophobic surface: 360.147  Hydrophilic surface: 62.519
 
 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


MMs01885353
IBS-ZINC04339842