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ASINEX-ZINC04611301

 MMsINC code: MMs00355979
Type: Neutral
Formula: C15H12N6S
SMILES:   s1cccc1\C=N\Nc1nc2[nH]c3c(cc(cc3)C)c2nn1
InChI:   InChI=1/C15H12N6S/c1-9-4-5-12-11(7-9)13-14(17-12)18-15(21-19-13)20-16-8-10-3-2-6-22-10/h2-8H,1H3,(H2,17,18,20,21)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.369 g/mol  logS: -5.6548  SlogP: 3.32202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00183122  Sterimol/B1: 2.1938  Sterimol/B2: 2.4397  Sterimol/B3: 2.51227
  Sterimol/B4: 6.56628  Sterimol/L: 18.9133 
 
 Surface and Volume Properties
  Accessible surface: 557.884  Positive charged surface: 296.521  Negative charged surface: 255.735  Volume: 280.625
  Hydrophobic surface: 410.656  Hydrophilic surface: 147.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.