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PUBCHEM-ZINC01017885

 MMsINC code: MMs02758072
Type: Neutral
Formula: C18H11BrN2O2
SMILES:   Brc1cc(C=2NC(=O)C(C#N)=C(C=2)c2ccccc2)c(O)cc1
InChI:   InChI=1/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.202 g/mol  logS: -5.64993  SlogP: 3.60278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114018  Sterimol/B1: 3.46739  Sterimol/B2: 3.69251  Sterimol/B3: 4.73822
  Sterimol/B4: 7.24897  Sterimol/L: 14.6044 
 
 Surface and Volume Properties
  Accessible surface: 557.469  Positive charged surface: 249.81  Negative charged surface: 307.659  Volume: 299.375
  Hydrophobic surface: 393.668  Hydrophilic surface: 163.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.