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NCID-ZINC01733257

 MMsINC code: MMs02355769
Type: Neutral
Formula: C9H8N3S+
SMILES:   s1cc2[n+](c3c([nH]2)cccc3)c1N
InChI:   InChI=1/C9H7N3S/c10-9-12-7-4-2-1-3-6(7)11-8(12)5-13-9/h1-5,10-11H/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.25 g/mol  logS: -3.84877  SlogP: 1.5503  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.69746e-07  Sterimol/B1: 2.18341  Sterimol/B2: 2.18658  Sterimol/B3: 4.01104
  Sterimol/B4: 4.27847  Sterimol/L: 11.3844 
 
 Surface and Volume Properties
  Accessible surface: 362.474  Positive charged surface: 198.435  Negative charged surface: 164.039  Volume: 169.25
  Hydrophobic surface: 242.787  Hydrophilic surface: 119.687
 
 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: no related molecules available.