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NCID-ZINC01695585

 MMsINC code: MMs02326536
Type: Neutral
Formula: C6H7N5S
SMILES:   s1nc2c(ncnc2NCC)n1
InChI:   InChI=1/C6H7N5S/c1-2-7-5-4-6(9-3-8-5)11-12-10-4/h3H,2H2,1H3,(H,7,8,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.223 g/mol  logS: -1.99692  SlogP: 0.9131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264495  Sterimol/B1: 2.3754  Sterimol/B2: 2.37656  Sterimol/B3: 4.24433
  Sterimol/B4: 4.87565  Sterimol/L: 11.4706 
 
 Surface and Volume Properties
  Accessible surface: 352.605  Positive charged surface: 267.229  Negative charged surface: 85.3756  Volume: 154
  Hydrophobic surface: 116.882  Hydrophilic surface: 235.723
 
 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.