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ALFAAESAR-ZINC01575577

MMsINC code: MMs00021329

Type: Neutral
Formula: C3H5NO
SMILES:   O=C=NCC
InChI:   InChI=1/C3H5NO/c1-2-4-3-5/h2H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=4.13458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 71.079 g/mol  logS: 0.18146  SlogP: 0.3421  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140982  Sterimol/B1: 2.43509  Sterimol/B2: 2.49901  Sterimol/B3: 2.68175
  Sterimol/B4: 3.38194  Sterimol/L: 8.49607 
 
 Surface and Volume Properties
  Accessible surface: 231.44  Positive charged surface: 154.502  Negative charged surface: 76.9387  Volume: 76
  Hydrophobic surface: 109.124  Hydrophilic surface: 122.316
 
 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.