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PEAKDALE-ZINC01495506

 MMsINC code: MMs02609407
Type: Neutral
Formula: C14H17BrN4O2
SMILES:   Brc1cc(cnc1)-c1nc(nc(NCC(OC)OC)c1)C
InChI:   InChI=1/C14H17BrN4O2/c1-9-18-12(10-4-11(15)7-16-6-10)5-13(19-9)17-8-14(20-2)21-3/h4-7,14H,8H2,1-3H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.22 g/mol  logS: -2.78119  SlogP: 2.64032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488937  Sterimol/B1: 2.09669  Sterimol/B2: 3.90253  Sterimol/B3: 4.04055
  Sterimol/B4: 9.01388  Sterimol/L: 16.989 
 
 Surface and Volume Properties
  Accessible surface: 580.833  Positive charged surface: 389.748  Negative charged surface: 185.63  Volume: 297.75
  Hydrophobic surface: 483.728  Hydrophilic surface: 97.105
 
 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.