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APOLLO-ZINC00128073

 MMsINC code: MMs00043216
Type: Neutral
Formula: C8H7N3S
SMILES:   s1nnc(-c2ccccc2)c1N
InChI:   InChI=1/C8H7N3S/c9-8-7(10-11-12-8)6-4-2-1-3-5-6/h1-5H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.231 g/mol  logS: -2.50647  SlogP: 1.7873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430876  Sterimol/B1: 2.51745  Sterimol/B2: 2.54682  Sterimol/B3: 3.44913
  Sterimol/B4: 4.29273  Sterimol/L: 11.3183 
 
 Surface and Volume Properties
  Accessible surface: 347.635  Positive charged surface: 204.938  Negative charged surface: 142.697  Volume: 158.75
  Hydrophobic surface: 251.581  Hydrophilic surface: 96.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.