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CHEMBRIDGE-ZINC04196741

 MMsINC code: MMs00765925
Type: Neutral
Formula: C15H19N5O4
SMILES:   O(C)c1cc(NC(=O)Nc2cn(nc2C(=O)N)CC)ccc1OC
InChI:   InChI=1/C15H19N5O4/c1-4-20-8-10(13(19-20)14(16)21)18-15(22)17-9-5-6-11(23-2)12(7-9)24-3/h5-8H,4H2,1-3H3,(H2,16,21)(H2,17,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.348 g/mol  logS: -2.41511  SlogP: 1.9295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277825  Sterimol/B1: 2.41431  Sterimol/B2: 2.99784  Sterimol/B3: 3.47492
  Sterimol/B4: 7.66325  Sterimol/L: 16.1471 
 
 Surface and Volume Properties
  Accessible surface: 602.75  Positive charged surface: 458.099  Negative charged surface: 144.651  Volume: 303.125
  Hydrophobic surface: 376.733  Hydrophilic surface: 226.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.