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ASINEX-ZINC00073711

 MMsINC code: MMs00069491
Type: Tautomer
Formula: C10H7N3S
SMILES:   s1cc(nc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.253 g/mol  logS: -3.32867  SlogP: 2.6864  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.90041e-07  Sterimol/B1: 2.1837  Sterimol/B2: 2.1863  Sterimol/B3: 3.24871
  Sterimol/B4: 4.6639  Sterimol/L: 12.9797 
 
 Surface and Volume Properties
  Accessible surface: 396.235  Positive charged surface: 211.428  Negative charged surface: 184.808  Volume: 181.75
  Hydrophobic surface: 302.716  Hydrophilic surface: 93.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00069490
ASINEX-ZINC00073711