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NCID-ZINC01663139

 MMsINC code: MMs02299676
Type: Neutral
Formula: C18H12BrN3O3
SMILES:   Brc1cc\2c(NC(=O)/C/2=N\N2C(CC(=O)C2=O)c2ccccc2)cc1
InChI:   InChI=1/C18H12BrN3O3/c19-11-6-7-13-12(8-11)16(17(24)20-13)21-22-14(9-15(23)18(22)25)10-4-2-1-3-5-10/h1-8,14H,9H2,(H,20,21,24)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.216 g/mol  logS: -5.53439  SlogP: 2.7435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100557  Sterimol/B1: 3.43358  Sterimol/B2: 3.881  Sterimol/B3: 3.88849
  Sterimol/B4: 8.23777  Sterimol/L: 13.9885 
 
 Surface and Volume Properties
  Accessible surface: 583.992  Positive charged surface: 262.716  Negative charged surface: 321.275  Volume: 316.125
  Hydrophobic surface: 435.601  Hydrophilic surface: 148.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.