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CHEMBRIDGE-ZINC04858643

 MMsINC code: MMs00804477
Type: Neutral
Formula: C16H16BrN3O3
SMILES:   Brc1cc(ccc1OC)C(=O)NCCNC(=O)c1ncccc1
InChI:   InChI=1/C16H16BrN3O3/c1-23-14-6-5-11(10-12(14)17)15(21)19-8-9-20-16(22)13-4-2-3-7-18-13/h2-7,10H,8-9H2,1H3,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.226 g/mol  logS: -3.50703  SlogP: 2.0125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00424208  Sterimol/B1: 2.3746  Sterimol/B2: 2.37789  Sterimol/B3: 4.1263
  Sterimol/B4: 5.38699  Sterimol/L: 20.9533 
 
 Surface and Volume Properties
  Accessible surface: 616.163  Positive charged surface: 367.277  Negative charged surface: 248.886  Volume: 313.875
  Hydrophobic surface: 506.793  Hydrophilic surface: 109.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.