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ASINEX-ZINC00894839

 MMsINC code: MMs00210990
Type: Neutral
Formula: C18H17N5OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1c(n[nH]c1C)C)C)-c1ccccc1
InChI:   InChI=1/C18H17N5OS/c1-10-14-9-15(17(24)19-16-11(2)20-21-12(16)3)25-18(14)23(22-10)13-7-5-4-6-8-13/h4-9H,1-3H3,(H,19,24)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.434 g/mol  logS: -5.30284  SlogP: 3.98766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970561  Sterimol/B1: 2.30514  Sterimol/B2: 3.51349  Sterimol/B3: 6.8577
  Sterimol/B4: 7.76048  Sterimol/L: 16.6485 
 
 Surface and Volume Properties
  Accessible surface: 609.43  Positive charged surface: 330.401  Negative charged surface: 273.777  Volume: 328.5
  Hydrophobic surface: 500.274  Hydrophilic surface: 109.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.