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NCID-ZINC01665131

 MMsINC code: MMs02301299
Type: Tautomer
Formula: C7H10N5S+
SMILES:   S=C1N=C(N(C)C)c2[nH]c[nH+]c2N1
InChI:   InChI=1/C7H9N5S/c1-12(2)6-4-5(9-3-8-4)10-7(13)11-6/h3H,1-2H3,(H2,8,9,10,11,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.59743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.258 g/mol  logS: -2.20565  SlogP: -0.1526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417281  Sterimol/B1: 2.29747  Sterimol/B2: 3.01573  Sterimol/B3: 5.17834
  Sterimol/B4: 5.58226  Sterimol/L: 10.3784 
 
 Surface and Volume Properties
  Accessible surface: 381.381  Positive charged surface: 292.551  Negative charged surface: 88.8307  Volume: 175.5
  Hydrophobic surface: 161.678  Hydrophilic surface: 219.703
 
 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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Parent related molecule:


MMs02301298
NCID-ZINC01665131