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NCID-ZINC01656103

 MMsINC code: MMs02294595
Type: Neutral
Formula: C14H16N5S+
SMILES:   S(Cc1ccccc1)c1nc(N(C)C)c2[nH]c[nH+]c2n1
InChI:   InChI=1/C14H15N5S/c1-19(2)13-11-12(16-9-15-11)17-14(18-13)20-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,16,17,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.383 g/mol  logS: -5.07726  SlogP: 2.3967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468784  Sterimol/B1: 2.15013  Sterimol/B2: 3.64223  Sterimol/B3: 3.64801
  Sterimol/B4: 8.27243  Sterimol/L: 16.2734 
 
 Surface and Volume Properties
  Accessible surface: 542.952  Positive charged surface: 410.12  Negative charged surface: 132.832  Volume: 277.875
  Hydrophobic surface: 376.07  Hydrophilic surface: 166.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02294596
NCID-ZINC01656103