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NCID-ZINC01861414

 MMsINC code: MMs02373817
Type: Neutral
Formula: C16H11BrN2O2
SMILES:   Brc1cc2c3CC(=O)Nc4c(-c3[nH]c2cc1)cccc4O
InChI:   InChI=1/C16H11BrN2O2/c17-8-4-5-12-10(6-8)11-7-14(21)19-16-9(15(11)18-12)2-1-3-13(16)20/h1-6,18,20H,7H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.18 g/mol  logS: -5.18436  SlogP: 3.79757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421568  Sterimol/B1: 2.43138  Sterimol/B2: 2.58768  Sterimol/B3: 3.38793
  Sterimol/B4: 7.18983  Sterimol/L: 15.0009 
 
 Surface and Volume Properties
  Accessible surface: 501.443  Positive charged surface: 234.307  Negative charged surface: 262.049  Volume: 270.625
  Hydrophobic surface: 370.275  Hydrophilic surface: 131.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.