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PUBCHEM-ZINC00646039

 MMsINC code: MMs02719787
Type: Neutral
Formula: C18H14Br2N2O3
SMILES:   Brc1cc(ccc1)C1C(NN=C1C(=O)c1ccc(Br)cc1)C(OC)=O
InChI:   InChI=1/C18H14Br2N2O3/c1-25-18(24)16-14(11-3-2-4-13(20)9-11)15(21-22-16)17(23)10-5-7-12(19)8-6-10/h2-9,14,16,22H,1H3/t14-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.129 g/mol  logS: -6.25492  SlogP: 3.6789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124151  Sterimol/B1: 3.38676  Sterimol/B2: 4.52346  Sterimol/B3: 4.9848
  Sterimol/B4: 6.26183  Sterimol/L: 16.5706 
 
 Surface and Volume Properties
  Accessible surface: 601.982  Positive charged surface: 278.028  Negative charged surface: 323.954  Volume: 342.25
  Hydrophobic surface: 507.559  Hydrophilic surface: 94.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.