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CHEMBRIDGE-ZINC01168338

 MMsINC code: MMs00678577
Type: Neutral
Formula: C19H17BrN2O3
SMILES:   Brc1ccc(cc1)C1C(NN=C1C(OCC)=O)C(=O)c1ccccc1
InChI:   InChI=1/C19H17BrN2O3/c1-2-25-19(24)17-15(12-8-10-14(20)11-9-12)16(21-22-17)18(23)13-6-4-3-5-7-13/h3-11,15-16,21H,2H2,1H3/t15-,16+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.26 g/mol  logS: -5.49174  SlogP: 3.3065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108249  Sterimol/B1: 3.06091  Sterimol/B2: 3.64048  Sterimol/B3: 4.43287
  Sterimol/B4: 9.22495  Sterimol/L: 16.4723 
 
 Surface and Volume Properties
  Accessible surface: 611.47  Positive charged surface: 318.016  Negative charged surface: 293.453  Volume: 337
  Hydrophobic surface: 472.723  Hydrophilic surface: 138.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.