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IBS-ZINC03883062

 MMsINC code: MMs01872100
Type: Neutral
Formula: C10H12N3S+
SMILES:   s1cc(nc1-c1cccnc1)CC[NH3+]
InChI:   InChI=1/C10H11N3S/c11-4-3-9-7-14-10(13-9)8-2-1-5-12-6-8/h1-2,5-7H,3-4,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.293 g/mol  logS: -1.53695  SlogP: 0.98947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160312  Sterimol/B1: 2.37533  Sterimol/B2: 2.38042  Sterimol/B3: 3.88571
  Sterimol/B4: 4.8976  Sterimol/L: 13.2642 
 
 Surface and Volume Properties
  Accessible surface: 418.769  Positive charged surface: 304.776  Negative charged surface: 113.993  Volume: 200.75
  Hydrophobic surface: 312.488  Hydrophilic surface: 106.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01872101
IBS-ZINC03883062