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CHEMBLOCK-ZINC00705154

 MMsINC code: MMs00506368
Type: Neutral
Formula: C18H16BrN3O2
SMILES:   Brc1cc2NC(=O)/C(=N/c3ccc(N(C(=O)C)C)cc3)/c2cc1C
InChI:   InChI=1/C18H16BrN3O2/c1-10-8-14-16(9-15(10)19)21-18(24)17(14)20-12-4-6-13(7-5-12)22(3)11(2)23/h4-9H,1-3H3,(H,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.249 g/mol  logS: -5.31367  SlogP: 3.81312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893645  Sterimol/B1: 3.16432  Sterimol/B2: 3.26365  Sterimol/B3: 3.99463
  Sterimol/B4: 8.29363  Sterimol/L: 14.8868 
 
 Surface and Volume Properties
  Accessible surface: 560.838  Positive charged surface: 299.381  Negative charged surface: 261.457  Volume: 321.375
  Hydrophobic surface: 427.715  Hydrophilic surface: 133.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.