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ASINEX-ZINC04135705

 MMsINC code: MMs00309725
Type: Tautomer
Formula: C16H14N6S
SMILES:   s1cc(nc1Nc1ncccn1)-c1n2c(nc1C)C=C(C=C2)C
InChI:   InChI=1/C16H14N6S/c1-10-4-7-22-13(8-10)19-11(2)14(22)12-9-23-16(20-12)21-15-17-5-3-6-18-15/h3-9H,1-2H3,(H,17,18,20,21)

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Potential Energy
Epot(MMFF94)=46.3973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.396 g/mol  logS: -4.21978  SlogP: 3.73622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115787  Sterimol/B1: 2.38173  Sterimol/B2: 2.98532  Sterimol/B3: 3.17478
  Sterimol/B4: 6.93029  Sterimol/L: 17.9337 
 
 Surface and Volume Properties
  Accessible surface: 555.782  Positive charged surface: 346.532  Negative charged surface: 209.25  Volume: 295.125
  Hydrophobic surface: 462.339  Hydrophilic surface: 93.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00309724
ASINEX-ZINC04135705