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SIAL-ZINC04521578

 MMsINC code: MMs03916628
Type: Neutral
Formula: C6H10N2O3
SMILES:   OC1CNC(=NC1C(O)=O)C
InChI:   InChI=1/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=31.4571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.157 g/mol  logS: 0.19262  SlogP: -1.1779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100536  Sterimol/B1: 2.80072  Sterimol/B2: 3.02311  Sterimol/B3: 3.03756
  Sterimol/B4: 5.18889  Sterimol/L: 10.0196 
 
 Surface and Volume Properties
  Accessible surface: 335.003  Positive charged surface: 239.632  Negative charged surface: 95.3714  Volume: 141.125
  Hydrophobic surface: 150.991  Hydrophilic surface: 184.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03916629
SIAL-ZINC04521578