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PUBCHEM-ZINC06223629

 MMsINC code: MMs03618694
Type: Neutral
Formula: C16H15BrN2O3
SMILES:   Brc1cc(C(=O)N\N=C\c2ccccc2OCC)c(O)cc1
InChI:   InChI=1/C16H15BrN2O3/c1-2-22-15-6-4-3-5-11(15)10-18-19-16(21)13-9-12(17)7-8-14(13)20/h3-10,20H,2H2,1H3,(H,19,21)/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.211 g/mol  logS: -4.64418  SlogP: 3.3173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00680311  Sterimol/B1: 2.37435  Sterimol/B2: 2.39374  Sterimol/B3: 2.48097
  Sterimol/B4: 8.8406  Sterimol/L: 16.5443 
 
 Surface and Volume Properties
  Accessible surface: 570.494  Positive charged surface: 314.098  Negative charged surface: 256.395  Volume: 302.125
  Hydrophobic surface: 454.74  Hydrophilic surface: 115.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.