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NCID-ZINC06041233

 MMsINC code: MMs02519436
Type: Neutral
Formula: C16H9BrN2O2
SMILES:   Brc1cc2c(N\C(=C\3/c4c(NC/3=O)cccc4)\C2=O)cc1
InChI:   InChI=1/C16H9BrN2O2/c17-8-5-6-12-10(7-8)15(20)14(18-12)13-9-3-1-2-4-11(9)19-16(13)21/h1-7,18H,(H,19,21)/b14-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.164 g/mol  logS: -5.42527  SlogP: 3.4207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0014567  Sterimol/B1: 2.11777  Sterimol/B2: 2.4015  Sterimol/B3: 2.55935
  Sterimol/B4: 7.04164  Sterimol/L: 15.4672 
 
 Surface and Volume Properties
  Accessible surface: 489.008  Positive charged surface: 228.554  Negative charged surface: 260.454  Volume: 266
  Hydrophobic surface: 370.519  Hydrophilic surface: 118.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.