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ASINEX-ZINC00202207

 MMsINC code: MMs00091423
Type: Neutral
Formula: C14H16N8S
SMILES:   S(Cc1nc(nc(n1)N)Nc1ccc(cc1)C)c1nncn1C
InChI:   InChI=1/C14H16N8S/c1-9-3-5-10(6-4-9)17-13-19-11(18-12(15)20-13)7-23-14-21-16-8-22(14)2/h3-6,8H,7H2,1-2H3,(H3,15,17,18,19,20)

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Potential Energy
Epot(MMFF94)=-10.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.404 g/mol  logS: -5.18417  SlogP: 2.55222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409183  Sterimol/B1: 3.435  Sterimol/B2: 3.87409  Sterimol/B3: 4.02291
  Sterimol/B4: 5.55703  Sterimol/L: 19.2466 
 
 Surface and Volume Properties
  Accessible surface: 589.578  Positive charged surface: 401.329  Negative charged surface: 188.249  Volume: 298.25
  Hydrophobic surface: 363.784  Hydrophilic surface: 225.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.