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CHEMBLOCK-ZINC03612522

 MMsINC code: MMs00537887
Type: Neutral
Formula: C17H19N7O3
SMILES:   O(c1nnc(OCCOc2ccccc2)cc1)c1nc(nc(n1)N)NCC
InChI:   InChI=1/C17H19N7O3/c1-2-19-16-20-15(18)21-17(22-16)27-14-9-8-13(23-24-14)26-11-10-25-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H3,18,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.93353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.385 g/mol  logS: -5.13498  SlogP: 1.9257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211451  Sterimol/B1: 3.49445  Sterimol/B2: 3.54346  Sterimol/B3: 4.34394
  Sterimol/B4: 5.64933  Sterimol/L: 23.2349 
 
 Surface and Volume Properties
  Accessible surface: 681.877  Positive charged surface: 470.763  Negative charged surface: 211.113  Volume: 339.125
  Hydrophobic surface: 455.322  Hydrophilic surface: 226.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.