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IBS-ZINC05305561

MMsINC code: MMs01937578

Type: Neutral
Formula: C20H18N6S
SMILES:   s1cc(c2c1ncnc2N1CCN(CC1)c1ncccn1)-c1ccccc1
InChI:   InChI=1/C20H18N6S/c1-2-5-15(6-3-1)16-13-27-19-17(16)18(23-14-24-19)25-9-11-26(12-10-25)20-21-7-4-8-22-20/h1-8,13-14H,9-12H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=158.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.472 g/mol  logS: -6.59291  SlogP: 3.4749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119457  Sterimol/B1: 2.64073  Sterimol/B2: 3.10285  Sterimol/B3: 4.25542
  Sterimol/B4: 8.81522  Sterimol/L: 16.2105 
 
 Surface and Volume Properties
  Accessible surface: 573.606  Positive charged surface: 396.158  Negative charged surface: 173.728  Volume: 346.625
  Hydrophobic surface: 467.231  Hydrophilic surface: 106.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.