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ENAMINE-ZINC00208615

 MMsINC code: MMs01226848
Type: Neutral
Formula: C11H6BrNO
SMILES:   Brc1c2c3c(ccc2)C(=O)Nc3cc1
InChI:   InChI=1/C11H6BrNO/c12-8-4-5-9-10-6(8)2-1-3-7(10)11(14)13-9/h1-5H,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.079 g/mol  logS: -4.67764  SlogP: 3.168  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.51712e-07  Sterimol/B1: 2.16559  Sterimol/B2: 2.16641  Sterimol/B3: 3.95329
  Sterimol/B4: 6.32012  Sterimol/L: 9.97227 
 
 Surface and Volume Properties
  Accessible surface: 373.757  Positive charged surface: 152.814  Negative charged surface: 210.122  Volume: 186.875
  Hydrophobic surface: 289.861  Hydrophilic surface: 83.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.