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ASINEX-ZINC00312163

 MMsINC code: MMs00116321
Type: Neutral
Formula: C11H10N6S
SMILES:   s1c2c(nc(nc2N)N)nc1Nc1ccccc1
InChI:   InChI=1/C11H10N6S/c12-8-7-9(16-10(13)15-8)17-11(18-7)14-6-4-2-1-3-5-6/h1-5H,(H5,12,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-0.102003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.309 g/mol  logS: -4.78673  SlogP: 1.9943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182605  Sterimol/B1: 2.65924  Sterimol/B2: 2.6833  Sterimol/B3: 3.58963
  Sterimol/B4: 5.6839  Sterimol/L: 13.9471 
 
 Surface and Volume Properties
  Accessible surface: 456.479  Positive charged surface: 280.58  Negative charged surface: 175.899  Volume: 225
  Hydrophobic surface: 229.743  Hydrophilic surface: 226.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.