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PUBCHEM-ZINC06816965

 MMsINC code: MMs03867371
Type: Neutral
Formula: C18H11BrN2O
SMILES:   BrC=1C=CC2=NC(=O)C(Nc3cc4c(cc3)cccc4)=C2C=1
InChI:   InChI=1/C18H11BrN2O/c19-13-6-8-16-15(10-13)17(18(22)21-16)20-14-7-5-11-3-1-2-4-12(11)9-14/h1-10H,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.203 g/mol  logS: -6.92201  SlogP: 4.4445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640688  Sterimol/B1: 3.47415  Sterimol/B2: 3.47914  Sterimol/B3: 4.69104
  Sterimol/B4: 5.23246  Sterimol/L: 15.8011 
 
 Surface and Volume Properties
  Accessible surface: 530.924  Positive charged surface: 222.436  Negative charged surface: 298.469  Volume: 287.25
  Hydrophobic surface: 443.673  Hydrophilic surface: 87.251
 
 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.