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ASINEX-ZINC00390272

 MMsINC code: MMs00128163
Type: Neutral
Formula: C7H7N5S
SMILES:   Sc1nnc(n1N)-c1cccnc1
InChI:   InChI=1/C7H7N5S/c8-12-6(10-11-7(12)13)5-2-1-3-9-4-5/h1-4H,8H2,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.234 g/mol  logS: -3.01055  SlogP: 0.3426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235506  Sterimol/B1: 2.41141  Sterimol/B2: 2.52133  Sterimol/B3: 3.1401
  Sterimol/B4: 4.11367  Sterimol/L: 12.5182 
 
 Surface and Volume Properties
  Accessible surface: 366.946  Positive charged surface: 211.927  Negative charged surface: 155.019  Volume: 167.25
  Hydrophobic surface: 194.334  Hydrophilic surface: 172.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.