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PUBCHEM-ZINC06594919

 MMsINC code: MMs03813264
Type: Neutral
Formula: C16H22N6O3
SMILES:   O(CC)C(=O)N1CCC(NC(=O)C=2N=Nc3n(nc(c3)C)C=2C)CC1
InChI:   InChI=1/C16H22N6O3/c1-4-25-16(24)21-7-5-12(6-8-21)17-15(23)14-11(3)22-13(18-19-14)9-10(2)20-22/h9,12H,4-8H2,1-3H3,(H,17,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.391 g/mol  logS: -2.3972  SlogP: 2.21442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346244  Sterimol/B1: 2.50342  Sterimol/B2: 3.14117  Sterimol/B3: 4.2747
  Sterimol/B4: 5.92272  Sterimol/L: 20.6662 
 
 Surface and Volume Properties
  Accessible surface: 629.502  Positive charged surface: 409.41  Negative charged surface: 220.093  Volume: 324
  Hydrophobic surface: 519.944  Hydrophilic surface: 109.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.