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NCID-ZINC01640364

 MMsINC code: MMs02282412
Type: Neutral
Formula: C8H11N3O4
SMILES:   O=C1NC(=O)N(C=C1)C(CCO)C(=O)N
InChI:   InChI=1/C8H11N3O4/c9-7(14)5(2-4-12)11-3-1-6(13)10-8(11)15/h1,3,5,12H,2,4H2,(H2,9,14)(H,10,13,15)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=12.8076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.193 g/mol  logS: -0.58485  SlogP: -1.7118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251369  Sterimol/B1: 2.68053  Sterimol/B2: 4.47689  Sterimol/B3: 4.71925
  Sterimol/B4: 5.09278  Sterimol/L: 10.7633 
 
 Surface and Volume Properties
  Accessible surface: 382.68  Positive charged surface: 239.625  Negative charged surface: 143.055  Volume: 180.375
  Hydrophobic surface: 133.464  Hydrophilic surface: 249.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.