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ACROSORGANICS-ZINC02244286

 MMsINC code: MMs00013337
Type: Neutral
Formula: C5H10N2O2
SMILES:   OC(=O)C1NCCNC1
InChI:   InChI=1/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.147 g/mol  logS: 0.7309  SlogP: -1.3676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130684  Sterimol/B1: 2.77757  Sterimol/B2: 3.07642  Sterimol/B3: 3.27219
  Sterimol/B4: 3.69803  Sterimol/L: 9.9098 
 
 Surface and Volume Properties
  Accessible surface: 299.209  Positive charged surface: 238.386  Negative charged surface: 60.8225  Volume: 122.125
  Hydrophobic surface: 150.335  Hydrophilic surface: 148.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.