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CHEMDIV-ZINC00061508

 MMsINC code: MMs00830264
Type: Neutral
Formula: C13H10BrNO
SMILES:   Brc1cc(C(=O)c2ccccc2)c(N)cc1
InChI:   InChI=1/C13H10BrNO/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8H,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.133 g/mol  logS: -4.26896  SlogP: 3.2623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181978  Sterimol/B1: 3.11563  Sterimol/B2: 4.04906  Sterimol/B3: 4.9215
  Sterimol/B4: 5.09025  Sterimol/L: 12.6539 
 
 Surface and Volume Properties
  Accessible surface: 443.946  Positive charged surface: 191.919  Negative charged surface: 252.026  Volume: 228.375
  Hydrophobic surface: 364.705  Hydrophilic surface: 79.241
 
 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.