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CHEMBRIDGE-ZINC04901543

 MMsINC code: MMs00809669
Type: Neutral
Formula: C19H17BrN2O3
SMILES:   Brc1cc(ccc1)C1C(NN=C1C(OCC)=O)C(=O)c1ccccc1
InChI:   InChI=1/C19H17BrN2O3/c1-2-25-19(24)17-15(13-9-6-10-14(20)11-13)16(21-22-17)18(23)12-7-4-3-5-8-12/h3-11,15-16,21H,2H2,1H3/t15-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.923 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: 0.108165  Sterimol/B1: 3.21726  Sterimol/B2: 3.57227  Sterimol/B3: 5.2065
  Sterimol/B4: 7.77332  Sterimol/L: 16.6177 
 
 Surface and Volume Properties
  Accessible surface: 613.256  Positive charged surface: 318.779  Negative charged surface: 294.477  Volume: 337.5
  Hydrophobic surface: 474.136  Hydrophilic surface: 139.12
 
 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.