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PUBCHEM-ZINC05515844

 MMsINC code: MMs03294856
Type: Neutral
Formula: C16H13BrN2O2
SMILES:   Brc1cc(C2NC(=O)NC(=C2)c2ccccc2)c(O)cc1
InChI:   InChI=1/C16H13BrN2O2/c17-11-6-7-15(20)12(8-11)14-9-13(18-16(21)19-14)10-4-2-1-3-5-10/h1-9,14,20H,(H2,18,19,21)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.196 g/mol  logS: -4.58878  SlogP: 3.6452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13626  Sterimol/B1: 3.32082  Sterimol/B2: 4.43783  Sterimol/B3: 4.94133
  Sterimol/B4: 6.90129  Sterimol/L: 13.7596 
 
 Surface and Volume Properties
  Accessible surface: 529.079  Positive charged surface: 238.241  Negative charged surface: 290.838  Volume: 280.5
  Hydrophobic surface: 392.019  Hydrophilic surface: 137.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.