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OTAVA-ZINC05010824

 MMsINC code: MMs02586897
Type: Neutral
Formula: C8H9N3S
SMILES:   s1c(nnc1-n1cccc1)CC
InChI:   InChI=1/C8H9N3S/c1-2-7-9-10-8(12-7)11-5-3-4-6-11/h3-6H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.247 g/mol  logS: -1.67824  SlogP: 1.89117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376362  Sterimol/B1: 2.07694  Sterimol/B2: 3.35635  Sterimol/B3: 3.4487
  Sterimol/B4: 3.83059  Sterimol/L: 13.0268 
 
 Surface and Volume Properties
  Accessible surface: 372.92  Positive charged surface: 195.953  Negative charged surface: 176.967  Volume: 168.875
  Hydrophobic surface: 260.433  Hydrophilic surface: 112.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.