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CHEMBRIDGE-ZINC00121121

MMsINC code: MMs00589398

Type: Neutral
Formula: C13H10BrN3O2
SMILES:   Brc1cc(cnc1)C(=O)Nc1ccccc1C(=O)N
InChI:   InChI=1/C13H10BrN3O2/c14-9-5-8(6-16-7-9)13(19)17-11-4-2-1-3-10(11)12(15)18/h1-7H,(H2,15,18)(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.9553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.146 g/mol  logS: -3.43924  SlogP: 2.1953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203872  Sterimol/B1: 2.65318  Sterimol/B2: 3.12893  Sterimol/B3: 3.42156
  Sterimol/B4: 6.384  Sterimol/L: 14.8236 
 
 Surface and Volume Properties
  Accessible surface: 488.159  Positive charged surface: 251.282  Negative charged surface: 236.877  Volume: 250.125
  Hydrophobic surface: 347.499  Hydrophilic surface: 140.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.