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ENAMINE-ZINC05163301

 MMsINC code: MMs01593843
Type: Neutral
Formula: C15H13BrN2O2
SMILES:   Brc1cc(ccc1)/C(=N\Nc1cc(ccc1)C(O)=O)/C
InChI:   InChI=1/C15H13BrN2O2/c1-10(11-4-2-6-13(16)8-11)17-18-14-7-3-5-12(9-14)15(19)20/h2-9,18H,1H3,(H,19,20)/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.185 g/mol  logS: -4.37286  SlogP: 3.9834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00300907  Sterimol/B1: 1.969  Sterimol/B2: 2.16394  Sterimol/B3: 2.51209
  Sterimol/B4: 6.92734  Sterimol/L: 17.996 
 
 Surface and Volume Properties
  Accessible surface: 533.629  Positive charged surface: 240.4  Negative charged surface: 293.23  Volume: 277.125
  Hydrophobic surface: 417.592  Hydrophilic surface: 116.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01593844
ENAMINE-ZINC05163301