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PUBCHEM-ZINC06145121

 MMsINC code: MMs03562311
Type: Neutral
Formula: C15H12BrN3O
SMILES:   BrC=1C=CC2=NC(=O)C(NN(C)c3ccccc3)=C2C=1
InChI:   InChI=1/C15H12BrN3O/c1-19(11-5-3-2-4-6-11)18-14-12-9-10(16)7-8-13(12)17-15(14)20/h2-9H,1H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.185 g/mol  logS: -4.63543  SlogP: 2.8202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252021  Sterimol/B1: 2.11961  Sterimol/B2: 5.17402  Sterimol/B3: 6.32446
  Sterimol/B4: 6.68358  Sterimol/L: 12.5895 
 
 Surface and Volume Properties
  Accessible surface: 492.76  Positive charged surface: 239.493  Negative charged surface: 253.267  Volume: 270.625
  Hydrophobic surface: 392.244  Hydrophilic surface: 100.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.