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ASINEX-ZINC04575281

 MMsINC code: MMs00353189
Type: Neutral
Formula: C8H12N2O4
SMILES:   O=C1N(C(C(O)=O)C)C(=O)NC1(C)C
InChI:   InChI=1/C8H12N2O4/c1-4(5(11)12)10-6(13)8(2,3)9-7(10)14/h4H,1-3H3,(H,9,14)(H,11,12)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=9.96706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.194 g/mol  logS: -1.01196  SlogP: -0.2101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170073  Sterimol/B1: 2.36277  Sterimol/B2: 3.82019  Sterimol/B3: 3.91092
  Sterimol/B4: 5.14119  Sterimol/L: 10.7799 
 
 Surface and Volume Properties
  Accessible surface: 377.228  Positive charged surface: 229.708  Negative charged surface: 147.52  Volume: 176.875
  Hydrophobic surface: 152.394  Hydrophilic surface: 224.834
 
 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


MMs00353190
ASINEX-ZINC04575281