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PUBCHEM-ZINC05291602

 MMsINC code: MMs03234022
Type: Neutral
Formula: C16H14BrN3O3
SMILES:   Brc1cc(\C=N\NC(=O)c2cc(NC(=O)C)ccc2)c(O)cc1
InChI:   InChI=1/C16H14BrN3O3/c1-10(21)19-14-4-2-3-11(8-14)16(23)20-18-9-12-7-13(17)5-6-15(12)22/h2-9,22H,1H3,(H,19,21)(H,20,23)/b18-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.21 g/mol  logS: -4.47604  SlogP: 2.877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00473829  Sterimol/B1: 2.27248  Sterimol/B2: 2.39253  Sterimol/B3: 2.58496
  Sterimol/B4: 7.49685  Sterimol/L: 19.4975 
 
 Surface and Volume Properties
  Accessible surface: 592.737  Positive charged surface: 300.321  Negative charged surface: 292.416  Volume: 307
  Hydrophobic surface: 435.18  Hydrophilic surface: 157.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.