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NCID-ZINC05607447

 MMsINC code: MMs02480017
Type: Neutral
Formula: C8H6N4OS
SMILES:   s1cnnc1N=Nc1ccc(O)cc1
InChI:   InChI=1/C8H6N4OS/c13-7-3-1-6(2-4-7)10-12-8-11-9-5-14-8/h1-5,13H/b12-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.229 g/mol  logS: -2.85394  SlogP: 2.6591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00278478  Sterimol/B1: 2.15433  Sterimol/B2: 2.24866  Sterimol/B3: 2.5025
  Sterimol/B4: 5.12324  Sterimol/L: 14.3549 
 
 Surface and Volume Properties
  Accessible surface: 392.047  Positive charged surface: 193.329  Negative charged surface: 198.718  Volume: 173.375
  Hydrophobic surface: 251.68  Hydrophilic surface: 140.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.