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PUBCHEM-ZINC05967953

 MMsINC code: MMs03467616
Type: Neutral
Formula: C12H14N3S+
SMILES:   s1cc([n+]2c3c([nH]c12)cccc3)CN(C)C
InChI:   InChI=1/C12H13N3S/c1-14(2)7-9-8-16-12-13-10-5-3-4-6-11(10)15(9)12/h3-6,8H,7H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=73.5644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.331 g/mol  logS: -3.22942  SlogP: 2.2961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742996  Sterimol/B1: 2.38556  Sterimol/B2: 3.92839  Sterimol/B3: 4.73421
  Sterimol/B4: 5.63351  Sterimol/L: 11.7326 
 
 Surface and Volume Properties
  Accessible surface: 426.574  Positive charged surface: 291.279  Negative charged surface: 135.294  Volume: 224.875
  Hydrophobic surface: 361.709  Hydrophilic surface: 64.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs03467617
PUBCHEM-ZINC05967953