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ACROSORGANICS-ZINC03860523

 MMsINC code: MMs00015434
Type: Neutral
Formula: C2H4INO
SMILES:   ICC(=O)N
InChI:   InChI=1/C2H4INO/c3-1-2(4)5/h1H2,(H2,4,5)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.96575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.964 g/mol  logS: -1.67737  SlogP: -0.0933  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0781858  Sterimol/B1: 2.11493  Sterimol/B2: 2.3748  Sterimol/B3: 2.37531
  Sterimol/B4: 3.84914  Sterimol/L: 8.68491 
 
 Surface and Volume Properties
  Accessible surface: 248.542  Positive charged surface: 110.124  Negative charged surface: 138.418  Volume: 92.625
  Hydrophobic surface: 144.331  Hydrophilic surface: 104.211
 
 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.