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ASINEX-ZINC01341056

 MMsINC code: MMs00239898
Type: Tautomer
Formula: C18H25N5S
SMILES:   s1cccc1-c1nn2c(N=C(C=C2NCC(CN(C)C)(C)C)C)c1
InChI:   InChI=1/C18H25N5S/c1-13-9-16(19-11-18(2,3)12-22(4)5)23-17(20-13)10-14(21-23)15-7-6-8-24-15/h6-10,19H,11-12H2,1-5H3

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Potential Energy
Epot(MMFF94)=119.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.499 g/mol  logS: -3.55323  SlogP: 3.6934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583319  Sterimol/B1: 2.11728  Sterimol/B2: 3.82656  Sterimol/B3: 4.21679
  Sterimol/B4: 10.1521  Sterimol/L: 17.7379 
 
 Surface and Volume Properties
  Accessible surface: 630.521  Positive charged surface: 412.071  Negative charged surface: 218.45  Volume: 344.625
  Hydrophobic surface: 561.698  Hydrophilic surface: 68.823
 
 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:


MMs00239897
ASINEX-ZINC01341056