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CHEMBRIDGE-ZINC01019019

 MMsINC code: MMs00652189
Type: Neutral
Formula: C17H15BrN4O2
SMILES:   Brc1cn(nc1)Cc1cc(ccc1)C(=O)Nc1ccc(OC)nc1
InChI:   InChI=1/C17H15BrN4O2/c1-24-16-6-5-15(9-19-16)21-17(23)13-4-2-3-12(7-13)10-22-11-14(18)8-20-22/h2-9,11H,10H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.237 g/mol  logS: -3.64671  SlogP: 3.6162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381008  Sterimol/B1: 3.64302  Sterimol/B2: 4.05501  Sterimol/B3: 5.63078
  Sterimol/B4: 5.86307  Sterimol/L: 18.6135 
 
 Surface and Volume Properties
  Accessible surface: 618.84  Positive charged surface: 373.62  Negative charged surface: 245.22  Volume: 323
  Hydrophobic surface: 521.825  Hydrophilic surface: 97.015
 
 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.