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ASINEX-ZINC04894934

 MMsINC code: MMs00397482
Type: Tautomer
Formula: C17H19N5S
SMILES:   s1nc(c2ncnc(N3CCN(CC3)CC)c12)-c1ccccc1
InChI:   InChI=1/C17H19N5S/c1-2-21-8-10-22(11-9-21)17-16-15(18-12-19-17)14(20-23-16)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.44 g/mol  logS: -3.81246  SlogP: 2.8952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369886  Sterimol/B1: 2.41353  Sterimol/B2: 2.86009  Sterimol/B3: 4.40715
  Sterimol/B4: 6.1827  Sterimol/L: 18.427 
 
 Surface and Volume Properties
  Accessible surface: 564.612  Positive charged surface: 429.96  Negative charged surface: 134.652  Volume: 309.75
  Hydrophobic surface: 454.388  Hydrophilic surface: 110.224
 
 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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Parent related molecule:


MMs00397481
ASINEX-ZINC04894934