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NCID-ZINC01627333

 MMsINC code: MMs02273559
Type: Neutral
Formula: C8H11N3O4
SMILES:   O=C1N(C)C(=O)N(C=C1NC(=O)CO)C
InChI:   InChI=1/C8H11N3O4/c1-10-3-5(9-6(13)4-12)7(14)11(2)8(10)15/h3,12H,4H2,1-2H3,(H,9,13)

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Potential Energy
Epot(MMFF94)=51.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.193 g/mol  logS: -0.23665  SlogP: -1.5399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512  Sterimol/B1: 2.41285  Sterimol/B2: 2.61008  Sterimol/B3: 2.9749
  Sterimol/B4: 7.0242  Sterimol/L: 12.3627 
 
 Surface and Volume Properties
  Accessible surface: 403.23  Positive charged surface: 304.755  Negative charged surface: 98.4754  Volume: 184
  Hydrophobic surface: 239.02  Hydrophilic surface: 164.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.