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BACHEM-ZINC04899715

 MMsINC code: MMs00485237
Type: Neutral
Formula: C5H8N2O3
SMILES:   O=C1NCC(=O)NC1CO
InChI:   InChI=1/C5H8N2O3/c8-2-3-5(10)6-1-4(9)7-3/h3,8H,1-2H2,(H,6,10)(H,7,9)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=58.6601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.13 g/mol  logS: 0.11802  SlogP: -2.4067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.367003  Sterimol/B1: 3.12578  Sterimol/B2: 3.75245  Sterimol/B3: 3.94386
  Sterimol/B4: 4.02497  Sterimol/L: 8.44415 
 
 Surface and Volume Properties
  Accessible surface: 295.857  Positive charged surface: 215.434  Negative charged surface: 80.4223  Volume: 122.25
  Hydrophobic surface: 102.815  Hydrophilic surface: 193.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.