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ACROSORGANICS-ZINC03860731

 MMsINC code: MMs00015530
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-/m0/s1

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Potential Energy
Epot(MMFF94)=44.3804 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: 0.173485  Sterimol/B1: 2.61508  Sterimol/B2: 3.17997  Sterimol/B3: 3.32157
  Sterimol/B4: 3.57229  Sterimol/L: 9.89005 
 
 Surface and Volume Properties
  Accessible surface: 294.502  Positive charged surface: 229.042  Negative charged surface: 65.4596  Volume: 121.625
  Hydrophobic surface: 148.982  Hydrophilic surface: 145.52
 
 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.