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ACROSORGANICS-ZINC01867007

 MMsINC code: MMs00012176
Type: Neutral
Formula: C4H10N2O
SMILES:   O1CCN(N)CC1
InChI:   InChI=1/C4H10N2O/c5-6-1-3-7-4-2-6/h1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.137 g/mol  logS: 0.37111  SlogP: -0.8077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190243  Sterimol/B1: 2.36802  Sterimol/B2: 2.56958  Sterimol/B3: 2.92639
  Sterimol/B4: 4.78844  Sterimol/L: 7.9456 
 
 Surface and Volume Properties
  Accessible surface: 269.974  Positive charged surface: 237.034  Negative charged surface: 32.9408  Volume: 104.25
  Hydrophobic surface: 187.293  Hydrophilic surface: 82.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.