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IBS-ZINC00495730

 MMsINC code: MMs01739888
Type: Neutral
Formula: C9H12N3S+
SMILES:   Sc1[nH+]c2c(n1C(C)C)ccnc2
InChI:   InChI=1/C9H11N3S/c1-6(2)12-8-3-4-10-5-7(8)11-9(12)13/h3-6H,1-2H3,(H,11,13)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.282 g/mol  logS: -2.6902  SlogP: 1.8155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157742  Sterimol/B1: 2.38915  Sterimol/B2: 3.50977  Sterimol/B3: 4.87895
  Sterimol/B4: 5.30561  Sterimol/L: 10.2494 
 
 Surface and Volume Properties
  Accessible surface: 387.249  Positive charged surface: 269.637  Negative charged surface: 117.612  Volume: 189.875
  Hydrophobic surface: 216.841  Hydrophilic surface: 170.408
 
 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


MMs01739889
IBS-ZINC00495730