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NCID-ZINC01718509

 MMsINC code: MMs02343839
Type: Neutral
Formula: C12H15N3O9
SMILES:   O=C1N(CCC(O)=O)C(=O)N(CCC(O)=O)C(=O)N1CCC(O)=O
InChI:   InChI=1/C12H15N3O9/c16-7(17)1-4-13-10(22)14(5-2-8(18)19)12(24)15(11(13)23)6-3-9(20)21/h1-6H2,(H,16,17)(H,18,19)(H,20,21)

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Potential Energy
Epot(MMFF94)=-80.8992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.264 g/mol  logS: 0.25972  SlogP: -0.3099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925082  Sterimol/B1: 2.76231  Sterimol/B2: 3.51024  Sterimol/B3: 6.90112
  Sterimol/B4: 6.91356  Sterimol/L: 13.5722 
 
 Surface and Volume Properties
  Accessible surface: 552.332  Positive charged surface: 335.245  Negative charged surface: 217.087  Volume: 276.75
  Hydrophobic surface: 180.622  Hydrophilic surface: 371.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02343840
NCID-ZINC01718509