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CHEMBRIDGE-ZINC00127496

 MMsINC code: MMs00589977
Type: Neutral
Formula: C13H14N3S+
SMILES:   s1cc(nc1C)Cn1c2c([nH+]c1C)cccc2
InChI:   InChI=1/C13H13N3S/c1-9-14-12-5-3-4-6-13(12)16(9)7-11-8-17-10(2)15-11/h3-6,8H,7H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=27.3059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.342 g/mol  logS: -2.44923  SlogP: 2.84344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120464  Sterimol/B1: 2.5103  Sterimol/B2: 3.15663  Sterimol/B3: 4.24311
  Sterimol/B4: 6.99968  Sterimol/L: 13.7424 
 
 Surface and Volume Properties
  Accessible surface: 459.982  Positive charged surface: 275.455  Negative charged surface: 184.526  Volume: 238.125
  Hydrophobic surface: 400.358  Hydrophilic surface: 59.624
 
 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


MMs00589978
CHEMBRIDGE-ZINC00127496