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ASINEX-ZINC04400302

 MMsINC code: MMs00332977
Type: Tautomer
Formula: C15H19N5S
SMILES:   s1cccc1-c1nn2c(N=C(C=C2NCCN(C)C)C)c1
InChI:   InChI=1/C15H19N5S/c1-11-9-14(16-6-7-19(2)3)20-15(17-11)10-12(18-20)13-5-4-8-21-13/h4-5,8-10,16H,6-7H2,1-3H3

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Potential Energy
Epot(MMFF94)=93.4338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.418 g/mol  logS: -2.94792  SlogP: 2.6672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237539  Sterimol/B1: 2.16096  Sterimol/B2: 2.89075  Sterimol/B3: 3.38808
  Sterimol/B4: 10.0485  Sterimol/L: 17.034 
 
 Surface and Volume Properties
  Accessible surface: 579.299  Positive charged surface: 384.876  Negative charged surface: 194.423  Volume: 295.625
  Hydrophobic surface: 520.624  Hydrophilic surface: 58.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00332976
ASINEX-ZINC04400302