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PUBCHEM-ZINC06425551

 MMsINC code: MMs03725057
Type: Neutral
Formula: C3H6INO
SMILES:   IC(C(=O)N)C
InChI:   InChI=1/C3H6INO/c1-2(4)3(5)6/h2H,1H3,(H2,5,6)/t2-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.95649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.991 g/mol  logS: -2.00458  SlogP: 0.7151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23398  Sterimol/B1: 2.32088  Sterimol/B2: 2.41798  Sterimol/B3: 3.72857
  Sterimol/B4: 4.97008  Sterimol/L: 8.03072 
 
 Surface and Volume Properties
  Accessible surface: 277.485  Positive charged surface: 124.185  Negative charged surface: 153.301  Volume: 110
  Hydrophobic surface: 159.416  Hydrophilic surface: 118.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.