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CHEMBLOCK-ZINC01882423

 MMsINC code: MMs00528996
Type: Neutral
Formula: C16H14BrN3O3
SMILES:   Brc1ccccc1C(=O)NCC(=O)N\N=C\c1ccc(O)cc1
InChI:   InChI=1/C16H14BrN3O3/c17-14-4-2-1-3-13(14)16(23)18-10-15(22)20-19-9-11-5-7-12(21)8-6-11/h1-9,21H,10H2,(H,18,23)(H,20,22)/b19-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.21 g/mol  logS: -4.43916  SlogP: 2.0348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00220585  Sterimol/B1: 2.32342  Sterimol/B2: 2.42628  Sterimol/B3: 2.55324
  Sterimol/B4: 6.77738  Sterimol/L: 19.7576 
 
 Surface and Volume Properties
  Accessible surface: 600.278  Positive charged surface: 315.754  Negative charged surface: 284.524  Volume: 308.75
  Hydrophobic surface: 434.833  Hydrophilic surface: 165.445
 
 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.