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CHEMBRIDGE-ZINC00047882

 MMsINC code: MMs00584900
Type: Neutral
Formula: C14H11BrN2O2
SMILES:   Brc1cc(\C=N\c2cc(ccc2)C(=O)N)c(O)cc1
InChI:   InChI=1/C14H11BrN2O2/c15-11-4-5-13(18)10(6-11)8-17-12-3-1-2-9(7-12)14(16)19/h1-8,18H,(H2,16,19)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.158 g/mol  logS: -4.29018  SlogP: 3.0042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264738  Sterimol/B1: 2.12917  Sterimol/B2: 2.49334  Sterimol/B3: 4.13699
  Sterimol/B4: 6.04698  Sterimol/L: 16.095 
 
 Surface and Volume Properties
  Accessible surface: 500.493  Positive charged surface: 240.716  Negative charged surface: 259.777  Volume: 257.375
  Hydrophobic surface: 349.167  Hydrophilic surface: 151.326
 
 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.