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ASINEX-ZINC00613476

 MMsINC code: MMs00140922
Type: Neutral
Formula: C17H12N4S
SMILES:   s1cc(nc1Nc1ncccn1)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H12N4S/c1-2-5-13-10-14(7-6-12(13)4-1)15-11-22-17(20-15)21-16-18-8-3-9-19-16/h1-11H,(H,18,19,20,21)

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Potential Energy
Epot(MMFF94)=47.7507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.377 g/mol  logS: -6.25423  SlogP: 4.4969  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.46876e-07  Sterimol/B1: 2.18424  Sterimol/B2: 2.18576  Sterimol/B3: 3.61311
  Sterimol/B4: 5.1704  Sterimol/L: 18.3241 
 
 Surface and Volume Properties
  Accessible surface: 538.416  Positive charged surface: 309.884  Negative charged surface: 217.461  Volume: 283.125
  Hydrophobic surface: 464.672  Hydrophilic surface: 73.744
 
 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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Ions/Tautomers related molecules: no related molecules available.