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PUBCHEM-ZINC05613250

 MMsINC code: MMs03324440
Type: Neutral
Formula: C17H15BrN2O2
SMILES:   Brc1ccc(cc1)C1=NN(C(=O)C)C(C1)c1ccc(O)cc1
InChI:   InChI=1/C17H15BrN2O2/c1-11(21)20-17(13-4-8-15(22)9-5-13)10-16(19-20)12-2-6-14(18)7-3-12/h2-9,17,22H,10H2,1H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.223 g/mol  logS: -4.49752  SlogP: 3.9478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118243  Sterimol/B1: 2.09059  Sterimol/B2: 3.81443  Sterimol/B3: 4.16487
  Sterimol/B4: 8.18276  Sterimol/L: 16.524 
 
 Surface and Volume Properties
  Accessible surface: 564.006  Positive charged surface: 283.514  Negative charged surface: 280.492  Volume: 304.375
  Hydrophobic surface: 471.332  Hydrophilic surface: 92.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.