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MAYBRIDGE-ZINC04277361

 MMsINC code: MMs02162800
Type: Neutral
Formula: C9H6BrNO
SMILES:   Brc1ccccc1-c1ocnc1
InChI:   InChI=1/C9H6BrNO/c10-8-4-2-1-3-7(8)9-5-11-6-12-9/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.057 g/mol  logS: -3.68498  SlogP: 3.1041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436266  Sterimol/B1: 2.26602  Sterimol/B2: 2.46946  Sterimol/B3: 3.09567
  Sterimol/B4: 6.08939  Sterimol/L: 11.2792 
 
 Surface and Volume Properties
  Accessible surface: 360.104  Positive charged surface: 185.149  Negative charged surface: 174.954  Volume: 171.125
  Hydrophobic surface: 298.573  Hydrophilic surface: 61.531
 
 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.