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PUBCHEM-ZINC05093776

 MMsINC code: MMs03198975
Type: Neutral
Formula: C17H14BrN3O2
SMILES:   Brc1c2c([nH]c(O)c2N=NC(=O)c2ccc(cc2)C)ccc1C
InChI:   InChI=1/C17H14BrN3O2/c1-9-3-6-11(7-4-9)16(22)21-20-15-13-12(19-17(15)23)8-5-10(2)14(13)18/h3-8,19,23H,1-2H3/b21-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.222 g/mol  logS: -5.57302  SlogP: 5.17694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00476164  Sterimol/B1: 2.13377  Sterimol/B2: 2.56632  Sterimol/B3: 4.39673
  Sterimol/B4: 5.10064  Sterimol/L: 17.726 
 
 Surface and Volume Properties
  Accessible surface: 565.093  Positive charged surface: 277.911  Negative charged surface: 281.874  Volume: 307.375
  Hydrophobic surface: 464.91  Hydrophilic surface: 100.183
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.