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NCID-ZINC01724920

 MMsINC code: MMs02348843
Type: Neutral
Formula: C6H3N5S
SMILES:   S=C1n2ncc(c2NC=N1)C#N
InChI:   InChI=1/C6H3N5S/c7-1-4-2-10-11-5(4)8-3-9-6(11)12/h2-3H,(H,8,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.191 g/mol  logS: -2.41565  SlogP: 0.341584  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.49315e-07  Sterimol/B1: 2.3319  Sterimol/B2: 2.3341  Sterimol/B3: 3.58578
  Sterimol/B4: 5.16248  Sterimol/L: 10.15 
 
 Surface and Volume Properties
  Accessible surface: 332.005  Positive charged surface: 166.885  Negative charged surface: 165.121  Volume: 145.875
  Hydrophobic surface: 86.3361  Hydrophilic surface: 245.6689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.