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CHEMBRIDGE-ZINC01025805

 MMsINC code: MMs00652373
Type: Tautomer
Formula: C20H20N4S
SMILES:   s1cc(nc1Nc1ccc(cc1C)C)-c1n2c(nc1C)C=C(C=C2)C
InChI:   InChI=1/C20H20N4S/c1-12-5-6-16(14(3)9-12)22-20-23-17(11-25-20)19-15(4)21-18-10-13(2)7-8-24(18)19/h5-11H,1-4H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=85.9783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.474 g/mol  logS: -5.34957  SlogP: 5.56306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454855  Sterimol/B1: 2.51743  Sterimol/B2: 3.03099  Sterimol/B3: 4.6481
  Sterimol/B4: 6.93574  Sterimol/L: 19.1876 
 
 Surface and Volume Properties
  Accessible surface: 626.087  Positive charged surface: 358.288  Negative charged surface: 267.799  Volume: 341.625
  Hydrophobic surface: 577.549  Hydrophilic surface: 48.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00652372
CHEMBRIDGE-ZINC01025805