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ENAMINE-ZINC03888483

 MMsINC code: MMs01529524
Type: Neutral
Formula: C13H14N3S+
SMILES:   s1cc(nc1Cc1[nH+]c2c(n1C)cccc2)C
InChI:   InChI=1/C13H13N3S/c1-9-8-17-13(14-9)7-12-15-10-5-3-4-6-11(10)16(12)2/h3-6,8H,7H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=21.2272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.342 g/mol  logS: -2.32379  SlogP: 2.70729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160174  Sterimol/B1: 2.38607  Sterimol/B2: 2.51116  Sterimol/B3: 3.24115
  Sterimol/B4: 6.68865  Sterimol/L: 13.7635 
 
 Surface and Volume Properties
  Accessible surface: 473.295  Positive charged surface: 302.204  Negative charged surface: 171.092  Volume: 237.875
  Hydrophobic surface: 417.451  Hydrophilic surface: 55.844
 
 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


MMs01529525
ENAMINE-ZINC03888483