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ASINEX-ZINC01718508

 MMsINC code: MMs00255888
Type: Neutral
Formula: C9H11N3O7
SMILES:   O=C1N(CCC(O)=O)C(=O)NC(=O)N1CCC(O)=O
InChI:   InChI=1/C9H11N3O7/c13-5(14)1-3-11-7(17)10-8(18)12(9(11)19)4-2-6(15)16/h1-4H2,(H,13,14)(H,15,16)(H,10,17,18)

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Potential Energy
Epot(MMFF94)=-79.0876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.201 g/mol  logS: 0.03149  SlogP: -0.497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063032  Sterimol/B1: 2.56902  Sterimol/B2: 2.88018  Sterimol/B3: 3.43999
  Sterimol/B4: 5.28565  Sterimol/L: 14.8649 
 
 Surface and Volume Properties
  Accessible surface: 450.511  Positive charged surface: 266.526  Negative charged surface: 183.985  Volume: 212.875
  Hydrophobic surface: 122.302  Hydrophilic surface: 328.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs00255889
ASINEX-ZINC01718508