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IBS-ZINC06662000

 MMsINC code: MMs01962369
Type: Neutral
Formula: C15H19N5OS
SMILES:   s1c(nc(C)c1/C(=N\NC(=O)N)/C)-c1cc(ncc1)CCC
InChI:   InChI=1/C15H19N5OS/c1-4-5-12-8-11(6-7-17-12)14-18-9(2)13(22-14)10(3)19-20-15(16)21/h6-8H,4-5H2,1-3H3,(H3,16,20,21)/b19-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.417 g/mol  logS: -3.81746  SlogP: 2.85829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137932  Sterimol/B1: 2.59057  Sterimol/B2: 2.7601  Sterimol/B3: 3.42958
  Sterimol/B4: 6.83419  Sterimol/L: 18.9051 
 
 Surface and Volume Properties
  Accessible surface: 582.643  Positive charged surface: 383.097  Negative charged surface: 199.546  Volume: 303.5
  Hydrophobic surface: 406.918  Hydrophilic surface: 175.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.