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NCID-ZINC01591539

 MMsINC code: MMs02246224
Type: Neutral
Formula: C6H10N2O3
SMILES:   OC(=O)C(N)C(CC(=O)N)=C
InChI:   InChI=1/C6H10N2O3/c1-3(2-4(7)9)5(8)6(10)11/h5H,1-2,8H2,(H2,7,9)(H,10,11)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=35.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.157 g/mol  logS: 0.05596  SlogP: -1.1701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.403401  Sterimol/B1: 2.13078  Sterimol/B2: 2.42145  Sterimol/B3: 4.62731
  Sterimol/B4: 5.88737  Sterimol/L: 8.83235 
 
 Surface and Volume Properties
  Accessible surface: 330.448  Positive charged surface: 217.119  Negative charged surface: 113.329  Volume: 143.875
  Hydrophobic surface: 76.6305  Hydrophilic surface: 253.8175
 
 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


MMs02246225
NCID-ZINC01591539