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ASINEX-ZINC04130550

 MMsINC code: MMs00307787
Type: Neutral
Formula: C17H14N4OS
SMILES:   S(CC#N)c1nnc(n1Cc1ccccc1)-c1ccc(O)cc1
InChI:   InChI=1/C17H14N4OS/c18-10-11-23-17-20-19-16(14-6-8-15(22)9-7-14)21(17)12-13-4-2-1-3-5-13/h1-9,22H,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.392 g/mol  logS: -5.96951  SlogP: 3.58108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118271  Sterimol/B1: 2.39717  Sterimol/B2: 2.95494  Sterimol/B3: 4.38517
  Sterimol/B4: 8.26353  Sterimol/L: 16.5915 
 
 Surface and Volume Properties
  Accessible surface: 544.298  Positive charged surface: 292.698  Negative charged surface: 251.6  Volume: 302.625
  Hydrophobic surface: 330.75  Hydrophilic surface: 213.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.