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PUBCHEM-ZINC06768451

 MMsINC code: MMs03858068
Type: Neutral
Formula: C17H11BrN2O2
SMILES:   Brc1cc(c2[nH]c(O)c(c2c1)C1=C2C(=NC1=O)C=CC=C2)C
InChI:   InChI=1/C17H11BrN2O2/c1-8-6-9(18)7-11-14(17(22)20-15(8)11)13-10-4-2-3-5-12(10)19-16(13)21/h2-7,20,22H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.191 g/mol  logS: -5.49626  SlogP: 3.80522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142521  Sterimol/B1: 3.6847  Sterimol/B2: 4.6216  Sterimol/B3: 5.65444
  Sterimol/B4: 6.73133  Sterimol/L: 14.1574 
 
 Surface and Volume Properties
  Accessible surface: 536.25  Positive charged surface: 233.902  Negative charged surface: 299.542  Volume: 287.5
  Hydrophobic surface: 396.177  Hydrophilic surface: 140.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.