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ASINEX-ZINC05015465

 MMsINC code: MMs00435955
Type: Neutral
Formula: C15H14N4OS
SMILES:   S1c2n(N=C1c1oc3c(c1)cccc3)c(nn2)C(C)(C)C
InChI:   InChI=1/C15H14N4OS/c1-15(2,3)13-16-17-14-19(13)18-12(21-14)11-8-9-6-4-5-7-10(9)20-11/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.37 g/mol  logS: -5.61141  SlogP: 3.6374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337177  Sterimol/B1: 3.61539  Sterimol/B2: 3.63285  Sterimol/B3: 3.91254
  Sterimol/B4: 5.47188  Sterimol/L: 16.176 
 
 Surface and Volume Properties
  Accessible surface: 532.166  Positive charged surface: 282.273  Negative charged surface: 244.204  Volume: 276.625
  Hydrophobic surface: 393.724  Hydrophilic surface: 138.442
 
 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.