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NCID-ZINC01858410

 MMsINC code: MMs02372801
Type: Neutral
Formula: C13H9N5S
SMILES:   S(C)c1nc(nc(n1)C(C#N)C#N)-c1ccccc1
InChI:   InChI=1/C13H9N5S/c1-19-13-17-11(9-5-3-2-4-6-9)16-12(18-13)10(7-14)8-15/h2-6,10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.64932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.316 g/mol  logS: -5.25515  SlogP: 2.39127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444885  Sterimol/B1: 2.77515  Sterimol/B2: 4.07257  Sterimol/B3: 4.07564
  Sterimol/B4: 6.86603  Sterimol/L: 13.5135 
 
 Surface and Volume Properties
  Accessible surface: 496.646  Positive charged surface: 229.397  Negative charged surface: 261.842  Volume: 248
  Hydrophobic surface: 273.613  Hydrophilic surface: 223.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: no related molecules available.