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ACROSORGANICS-ZINC03874381

 MMsINC code: MMs00016217
Type: Neutral
Formula: C2H4BrNO
SMILES:   BrNC(=O)C
InChI:   InChI=1/C2H4BrNO/c1-2(5)4-3/h1H3,(H,4,5)

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Potential Energy
Epot(MMFF94)=5.08624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.964 g/mol  logS: -0.97592  SlogP: 0.4324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768223  Sterimol/B1: 2.1667  Sterimol/B2: 2.51206  Sterimol/B3: 2.59525
  Sterimol/B4: 3.46859  Sterimol/L: 8.4863 
 
 Surface and Volume Properties
  Accessible surface: 251.466  Positive charged surface: 195.96  Negative charged surface: 55.5058  Volume: 88.875
  Hydrophobic surface: 187.23  Hydrophilic surface: 64.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.