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CHEMDIV-ZINC05014204

 MMsINC code: MMs00979225
Type: Neutral
Formula: C14H10BrNO
SMILES:   Brc1cc2c(noc2-c2ccc(cc2)C)cc1
InChI:   InChI=1/C14H10BrNO/c1-9-2-4-10(5-3-9)14-12-8-11(15)6-7-13(12)16-17-14/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.144 g/mol  logS: -5.8374  SlogP: 4.56572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360888  Sterimol/B1: 2.95806  Sterimol/B2: 3.03284  Sterimol/B3: 4.83717
  Sterimol/B4: 4.84387  Sterimol/L: 13.804 
 
 Surface and Volume Properties
  Accessible surface: 462.632  Positive charged surface: 194.361  Negative charged surface: 263.299  Volume: 236.25
  Hydrophobic surface: 424.243  Hydrophilic surface: 38.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.