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MAYBRIDGE-ZINC04277362

 MMsINC code: MMs02162801
Type: Neutral
Formula: C9H6BrNO
SMILES:   Brc1cc(ccc1)-c1ocnc1
InChI:   InChI=1/C9H6BrNO/c10-8-3-1-2-7(4-8)9-5-11-6-12-9/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6553 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: 5.05946e-07  Sterimol/B1: 2.16498  Sterimol/B2: 2.16701  Sterimol/B3: 2.45042
  Sterimol/B4: 6.13268  Sterimol/L: 11.356 
 
 Surface and Volume Properties
  Accessible surface: 366.945  Positive charged surface: 181.767  Negative charged surface: 185.177  Volume: 171.875
  Hydrophobic surface: 298.605  Hydrophilic surface: 68.34
 
 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.