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ASINEX-ZINC00359169

 MMsINC code: MMs00123963
Type: Neutral
Formula: C8H12N2O4
SMILES:   O=C1NCCN(C1)C(=O)CCC(O)=O
InChI:   InChI=1/C8H12N2O4/c11-6-5-10(4-3-9-6)7(12)1-2-8(13)14/h1-5H2,(H,9,11)(H,13,14)

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Potential Energy
Epot(MMFF94)=28.0925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.194 g/mol  logS: 0.26179  SlogP: -1.1904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682065  Sterimol/B1: 2.4338  Sterimol/B2: 2.91708  Sterimol/B3: 3.71837
  Sterimol/B4: 5.26448  Sterimol/L: 12.7186 
 
 Surface and Volume Properties
  Accessible surface: 386.784  Positive charged surface: 274.938  Negative charged surface: 111.845  Volume: 176.5
  Hydrophobic surface: 178.529  Hydrophilic surface: 208.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00123964
ASINEX-ZINC00359169