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ASINEX-ZINC00804852

 MMsINC code: MMs00172136
Type: Neutral
Formula: C10H11ClN6S
SMILES:   Clc1nc(nc(Sc2nc(cc(n2)C)C)n1)NC
InChI:   InChI=1/C10H11ClN6S/c1-5-4-6(2)14-9(13-5)18-10-16-7(11)15-8(12-3)17-10/h4H,1-3H3,(H,12,15,16,17)

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Potential Energy
Epot(MMFF94)=-27.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.759 g/mol  logS: -5.76281  SlogP: 2.12474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110382  Sterimol/B1: 2.35881  Sterimol/B2: 2.51204  Sterimol/B3: 2.51285
  Sterimol/B4: 6.9225  Sterimol/L: 15.6312 
 
 Surface and Volume Properties
  Accessible surface: 480.908  Positive charged surface: 291.508  Negative charged surface: 189.4  Volume: 244.75
  Hydrophobic surface: 330.65  Hydrophilic surface: 150.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.