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NCID-ZINC02024811

 MMsINC code: MMs02378025
Type: Neutral
Formula: C9H6BrNO
SMILES:   Brc1noc(c1)-c1ccccc1
InChI:   InChI=1/C9H6BrNO/c10-9-6-8(12-11-9)7-4-2-1-3-5-7/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.057 g/mol  logS: -3.82806  SlogP: 3.1041  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.9136e-07  Sterimol/B1: 2.16346  Sterimol/B2: 2.16854  Sterimol/B3: 3.58049
  Sterimol/B4: 3.9545  Sterimol/L: 12.8506 
 
 Surface and Volume Properties
  Accessible surface: 374.441  Positive charged surface: 127.33  Negative charged surface: 247.111  Volume: 171.875
  Hydrophobic surface: 340.346  Hydrophilic surface: 34.095
 
 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.