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APOLLO-ZINC00158795

 MMsINC code: MMs00045118
Type: Neutral
Formula: C9H6BrNO
SMILES:   Brc1ccc(cc1)-c1ocnc1
InChI:   InChI=1/C9H6BrNO/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2384 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: 3.30714e-07  Sterimol/B1: 2.16275  Sterimol/B2: 2.16925  Sterimol/B3: 2.4471
  Sterimol/B4: 4.86453  Sterimol/L: 12.7634 
 
 Surface and Volume Properties
  Accessible surface: 364.876  Positive charged surface: 182.573  Negative charged surface: 182.303  Volume: 174.25
  Hydrophobic surface: 297.093  Hydrophilic surface: 67.783
 
 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.