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CHEMBLOCK-ZINC02601165

 MMsINC code: MMs00533122
Type: Neutral
Formula: C13H11N4S+
SMILES:   s1cncc1-c1[nH+]c2c(n1CCC#N)cccc2
InChI:   InChI=1/C13H10N4S/c14-6-3-7-17-11-5-2-1-4-10(11)16-13(17)12-8-15-9-18-12/h1-2,4-5,8-9H,3,7H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.325 g/mol  logS: -3.45758  SlogP: 2.75898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830622  Sterimol/B1: 3.33706  Sterimol/B2: 3.42051  Sterimol/B3: 3.846
  Sterimol/B4: 7.53429  Sterimol/L: 13.1902 
 
 Surface and Volume Properties
  Accessible surface: 466.185  Positive charged surface: 283.55  Negative charged surface: 182.635  Volume: 239.375
  Hydrophobic surface: 290.514  Hydrophilic surface: 175.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00533123
CHEMBLOCK-ZINC02601165