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ASINEX-ZINC04938867

 MMsINC code: MMs00406428
Type: Neutral
Formula: C15H12N4OS
SMILES:   S1c2n(N=C1c1ccccc1C)c(nn2)-c1ccoc1C
InChI:   InChI=1/C15H12N4OS/c1-9-5-3-4-6-11(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)=100.813 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: 0.00710661  Sterimol/B1: 2.51074  Sterimol/B2: 2.51221  Sterimol/B3: 3.35632
  Sterimol/B4: 6.7769  Sterimol/L: 15.5426 
 
 Surface and Volume Properties
  Accessible surface: 494.926  Positive charged surface: 227.475  Negative charged surface: 267.451  Volume: 269.75
  Hydrophobic surface: 417.082  Hydrophilic surface: 77.844
 
 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.