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ACROSORGANICS-ZINC00389492

 MMsINC code: MMs00007143
Type: Neutral
Formula: C6H5Br2NO
SMILES:   Brc1cc(N)cc(Br)c1O
InChI:   InChI=1/C6H5Br2NO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.92 g/mol  logS: -2.92459  SlogP: 2.4994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00966361  Sterimol/B1: 2.13182  Sterimol/B2: 2.2798  Sterimol/B3: 3.80357
  Sterimol/B4: 6.20719  Sterimol/L: 9.24658 
 
 Surface and Volume Properties
  Accessible surface: 352.487  Positive charged surface: 124.181  Negative charged surface: 228.306  Volume: 163
  Hydrophobic surface: 256.912  Hydrophilic surface: 95.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.