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ASINEX-ZINC00809909

 MMsINC code: MMs00174748
Type: Tautomer
Formula: C15H13N5S
SMILES:   s1c2cc(ccc2nc1N)Cc1[nH]c2c(n1)cc(N)cc2
InChI:   InChI=1/C15H13N5S/c16-9-2-4-10-12(7-9)19-14(18-10)6-8-1-3-11-13(5-8)21-15(17)20-11/h1-5,7H,6,16H2,(H2,17,20)(H,18,19)

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Potential Energy
Epot(MMFF94)=45.5367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.37 g/mol  logS: -4.16794  SlogP: 2.92777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109927  Sterimol/B1: 2.40628  Sterimol/B2: 3.82824  Sterimol/B3: 5.053
  Sterimol/B4: 5.86682  Sterimol/L: 15.7525 
 
 Surface and Volume Properties
  Accessible surface: 535.06  Positive charged surface: 331.383  Negative charged surface: 203.677  Volume: 268.375
  Hydrophobic surface: 326.51  Hydrophilic surface: 208.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs00174747
ASINEX-ZINC00809909