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MAYBRIDGE-ZINC00169749

 MMsINC code: MMs02145767
Type: Neutral
Formula: C9H9N3O4
SMILES:   O=C1NC(=O)N(C=C1C#N)CC(OCC)=O
InChI:   InChI=1/C9H9N3O4/c1-2-16-7(13)5-12-4-6(3-10)8(14)11-9(12)15/h4H,2,5H2,1H3,(H,11,14,15)

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Potential Energy
Epot(MMFF94)=4.62623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.188 g/mol  logS: -1.4294  SlogP: -0.491216  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0692091  Sterimol/B1: 2.75932  Sterimol/B2: 3.50992  Sterimol/B3: 4.45319
  Sterimol/B4: 4.73319  Sterimol/L: 13.5651 
 
 Surface and Volume Properties
  Accessible surface: 422.818  Positive charged surface: 251.712  Negative charged surface: 171.106  Volume: 193
  Hydrophobic surface: 164.732  Hydrophilic surface: 258.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.