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BACHEM-ZINC01765341

 MMsINC code: MMs00482631
Type: Neutral
Formula: C4H10N2O2
SMILES:   OC(=O)CNCCN
InChI:   InChI=1/C4H10N2O2/c5-1-2-6-3-4(7)8/h6H,1-3,5H2,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.136 g/mol  logS: 0.95532  SlogP: -1.3807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483982  Sterimol/B1: 2.48214  Sterimol/B2: 2.63642  Sterimol/B3: 2.67493
  Sterimol/B4: 3.33817  Sterimol/L: 11.5128 
 
 Surface and Volume Properties
  Accessible surface: 309.924  Positive charged surface: 240.948  Negative charged surface: 68.9762  Volume: 116
  Hydrophobic surface: 122.436  Hydrophilic surface: 187.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.