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NCID-ZINC01849826

 MMsINC code: MMs02371510
Type: Neutral
Formula: C9H8N4OS
SMILES:   S1CCCN2C1=Nc1nccnc1C2=O
InChI:   InChI=1/C9H8N4OS/c14-8-6-7(11-3-2-10-6)12-9-13(8)4-1-5-15-9/h2-3H,1,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.256 g/mol  logS: -1.43181  SlogP: 1.0568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316368  Sterimol/B1: 2.83545  Sterimol/B2: 2.92596  Sterimol/B3: 3.52207
  Sterimol/B4: 4.81074  Sterimol/L: 12.23 
 
 Surface and Volume Properties
  Accessible surface: 376.003  Positive charged surface: 256.636  Negative charged surface: 119.367  Volume: 185.75
  Hydrophobic surface: 224.054  Hydrophilic surface: 151.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.