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ASINEX-ZINC04487537

 MMsINC code: MMs00341150
Type: Neutral
Formula: C8H5N5S
SMILES:   S1c2n(N=C1c1ncccc1)cnn2
InChI:   InChI=1/C8H5N5S/c1-2-4-9-6(3-1)7-12-13-5-10-11-8(13)14-7/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.229 g/mol  logS: -2.31034  SlogP: 0.9887  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.90137e-07  Sterimol/B1: 2.18124  Sterimol/B2: 2.18876  Sterimol/B3: 2.45877
  Sterimol/B4: 5.25452  Sterimol/L: 12.9274 
 
 Surface and Volume Properties
  Accessible surface: 372.575  Positive charged surface: 201.132  Negative charged surface: 171.442  Volume: 170.375
  Hydrophobic surface: 266.701  Hydrophilic surface: 105.874
 
 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.