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CHEMBRIDGE-ZINC02768689

 MMsINC code: MMs00715994
Type: Neutral
Formula: C15H18BrN3O4
SMILES:   Brc1cn(nc1C(=O)Nc1cc(OC)c(OC)c(OC)c1)CC
InChI:   InChI=1/C15H18BrN3O4/c1-5-19-8-10(16)13(18-19)15(20)17-9-6-11(21-2)14(23-4)12(7-9)22-3/h6-8H,5H2,1-4H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.23 g/mol  logS: -3.40658  SlogP: 3.21  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631795  Sterimol/B1: 2.06873  Sterimol/B2: 4.60026  Sterimol/B3: 5.81469
  Sterimol/B4: 7.10286  Sterimol/L: 16.4345 
 
 Surface and Volume Properties
  Accessible surface: 611.532  Positive charged surface: 435.39  Negative charged surface: 176.142  Volume: 318.25
  Hydrophobic surface: 504.986  Hydrophilic surface: 106.546
 
 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.