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CHEMBRIDGE-ZINC00203794

 MMsINC code: MMs00595422
Type: Neutral
Formula: C15H21N5O2
SMILES:   O(C)c1ccc(OC)cc1NC1=NC2(NC(=N1)N)CCCC2
InChI:   InChI=1/C15H21N5O2/c1-21-10-5-6-12(22-2)11(9-10)17-14-18-13(16)19-15(20-14)7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3,(H4,16,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.366 g/mol  logS: -3.21373  SlogP: 1.6599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711196  Sterimol/B1: 2.56232  Sterimol/B2: 3.08335  Sterimol/B3: 4.15849
  Sterimol/B4: 9.19732  Sterimol/L: 14.5403 
 
 Surface and Volume Properties
  Accessible surface: 556.748  Positive charged surface: 452.338  Negative charged surface: 104.41  Volume: 291
  Hydrophobic surface: 425.443  Hydrophilic surface: 131.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.