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ASINEX-ZINC04938873

 MMsINC code: MMs00406430
Type: Neutral
Formula: C15H12N4OS
SMILES:   S1c2n(N=C1c1ccc(cc1)C)c(nn2)-c1ccoc1C
InChI:   InChI=1/C15H12N4OS/c1-9-3-5-11(6-4-9)14-18-19-13(16-17-15(19)21-14)12-7-8-20-10(12)2/h3-8H,1-2H3

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Potential Energy
Epot(MMFF94)=87.4938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.354 g/mol  logS: -6.48718  SlogP: 3.47054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00541387  Sterimol/B1: 2.50885  Sterimol/B2: 2.51255  Sterimol/B3: 4.35336
  Sterimol/B4: 5.93202  Sterimol/L: 16.6283 
 
 Surface and Volume Properties
  Accessible surface: 514.481  Positive charged surface: 237.259  Negative charged surface: 277.221  Volume: 271.25
  Hydrophobic surface: 435.681  Hydrophilic surface: 78.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.