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MAYBRIDGE-ZINC00108715

 MMsINC code: MMs02133013
Type: Neutral
Formula: C11H9N3S
SMILES:   s1c2c(nc1-c1nn(cc1)C)cccc2
InChI:   InChI=1/C11H9N3S/c1-14-7-6-9(13-14)11-12-8-4-2-3-5-10(8)15-11/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.28 g/mol  logS: -3.0545  SlogP: 3.056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0048675  Sterimol/B1: 2.18034  Sterimol/B2: 2.51322  Sterimol/B3: 2.89368
  Sterimol/B4: 5.15857  Sterimol/L: 14.3717 
 
 Surface and Volume Properties
  Accessible surface: 424.703  Positive charged surface: 243.541  Negative charged surface: 181.162  Volume: 199.75
  Hydrophobic surface: 348.655  Hydrophilic surface: 76.048
 
 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.