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ACROSORGANICS-ZINC03861690

 MMsINC code: MMs00016064
Type: Neutral
Formula: C7H4BrNO
SMILES:   Brc1ccc(N=C=O)cc1
InChI:   InChI=1/C7H4BrNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.019 g/mol  logS: -2.40558  SlogP: 2.4164  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.80985e-07  Sterimol/B1: 2.16428  Sterimol/B2: 2.16772  Sterimol/B3: 2.55215
  Sterimol/B4: 5.3056  Sterimol/L: 11.411 
 
 Surface and Volume Properties
  Accessible surface: 326.375  Positive charged surface: 121.543  Negative charged surface: 204.832  Volume: 143.875
  Hydrophobic surface: 235.808  Hydrophilic surface: 90.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.