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IBS-ZINC04733652

 MMsINC code: MMs01890797
Type: Neutral
Formula: C18H12BrNO2
SMILES:   Brc1cc(C(=O)\C=C\c2nc3c(cc2)cccc3)c(O)cc1
InChI:   InChI=1/C18H12BrNO2/c19-13-6-9-17(21)15(11-13)18(22)10-8-14-7-5-12-3-1-2-4-16(12)20-14/h1-11,21H/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.203 g/mol  logS: -5.43341  SlogP: 4.599  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00115835  Sterimol/B1: 2.13784  Sterimol/B2: 2.21727  Sterimol/B3: 4.72866
  Sterimol/B4: 6.12204  Sterimol/L: 16.4203 
 
 Surface and Volume Properties
  Accessible surface: 560.982  Positive charged surface: 239.199  Negative charged surface: 316.247  Volume: 295.125
  Hydrophobic surface: 470.707  Hydrophilic surface: 90.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.