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ASINEX-ZINC00853353

 MMsINC code: MMs00193529
Type: Neutral
Formula: C19H17N5OS
SMILES:   s1cc(nc1Nc1ccc(NC(=O)C)cc1)-c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C19H17N5OS/c1-12-18(24-10-4-3-5-17(24)20-12)16-11-26-19(23-16)22-15-8-6-14(7-9-15)21-13(2)25/h3-11H,1-2H3,(H,21,25)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.445 g/mol  logS: -4.59423  SlogP: 4.51452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116606  Sterimol/B1: 2.22787  Sterimol/B2: 2.7913  Sterimol/B3: 3.24097
  Sterimol/B4: 8.21197  Sterimol/L: 19.6799 
 
 Surface and Volume Properties
  Accessible surface: 620.167  Positive charged surface: 344.054  Negative charged surface: 276.114  Volume: 335.375
  Hydrophobic surface: 509.817  Hydrophilic surface: 110.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.