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PUBCHEM-ZINC00513881

 MMsINC code: MMs02697452
Type: Neutral
Formula: C14H14BrN3O2
SMILES:   Brc1cc(C(=O)Nc2nc(cc(n2)C)C)c(OC)cc1
InChI:   InChI=1/C14H14BrN3O2/c1-8-6-9(2)17-14(16-8)18-13(19)11-7-10(15)4-5-12(11)20-3/h4-7H,1-3H3,(H,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.189 g/mol  logS: -4.62702  SlogP: 3.11684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00998793  Sterimol/B1: 2.25104  Sterimol/B2: 2.5127  Sterimol/B3: 2.52293
  Sterimol/B4: 9.22953  Sterimol/L: 14.5669 
 
 Surface and Volume Properties
  Accessible surface: 545.232  Positive charged surface: 316.112  Negative charged surface: 229.12  Volume: 278.625
  Hydrophobic surface: 477.974  Hydrophilic surface: 67.258
 
 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.