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NANOSIN-ZINC04644829

 MMsINC code: MMs02208597
Type: Neutral
Formula: C13H12N3S+
SMILES:   s1cc(nc1)\C=C\c1[nH+]c2c(n1C)cccc2
InChI:   InChI=1/C13H11N3S/c1-16-12-5-3-2-4-11(12)15-13(16)7-6-10-8-17-9-14-10/h2-9H,1H3/p+1/b7-6+

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Potential Energy
Epot(MMFF94)=18.1637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.326 g/mol  logS: -2.77585  SlogP: 2.9785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00686538  Sterimol/B1: 2.05386  Sterimol/B2: 2.31041  Sterimol/B3: 2.42643
  Sterimol/B4: 6.87607  Sterimol/L: 15.5079 
 
 Surface and Volume Properties
  Accessible surface: 464.733  Positive charged surface: 281.202  Negative charged surface: 183.531  Volume: 232.75
  Hydrophobic surface: 360.731  Hydrophilic surface: 104.002
 
 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


MMs02208598
NANOSIN-ZINC04644829