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PEAKDALE-ZINC01495473

 MMsINC code: MMs02609381
Type: Neutral
Formula: C8H12BrN3O2
SMILES:   Brc1cnc(nc1)NCC(OC)OC
InChI:   InChI=1/C8H12BrN3O2/c1-13-7(14-2)5-12-8-10-3-6(9)4-11-8/h3-4,7H,5H2,1-2H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.107 g/mol  logS: -1.94234  SlogP: 1.2699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969177  Sterimol/B1: 2.51721  Sterimol/B2: 3.52852  Sterimol/B3: 3.65893
  Sterimol/B4: 5.42838  Sterimol/L: 14.1251 
 
 Surface and Volume Properties
  Accessible surface: 444.116  Positive charged surface: 318.323  Negative charged surface: 125.793  Volume: 205.875
  Hydrophobic surface: 375.881  Hydrophilic surface: 68.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.