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PUBCHEM-ZINC01614287

 MMsINC code: MMs02816334
Type: Neutral
Formula: C8H7N3OS
SMILES:   s1c2ncccc2c(N)c1C(=O)N
InChI:   InChI=1/C8H7N3OS/c9-5-4-2-1-3-11-8(4)13-6(5)7(10)12/h1-3H,9H2,(H2,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.23 g/mol  logS: -2.51759  SlogP: 0.9774  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.1136e-07  Sterimol/B1: 2.18397  Sterimol/B2: 2.18603  Sterimol/B3: 3.83338
  Sterimol/B4: 4.22931  Sterimol/L: 11.6758 
 
 Surface and Volume Properties
  Accessible surface: 350.244  Positive charged surface: 202.747  Negative charged surface: 141.674  Volume: 166.125
  Hydrophobic surface: 181.267  Hydrophilic surface: 168.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.