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NCID-ZINC04886764

 MMsINC code: MMs02412184
Type: Ionized
Formula: C9H13N3O6-2
SMILES:   O=C([O-])CCCN(N=O)C(=O)NCCCC(=O)[O-]
InChI:   InChI=1/C9H15N3O6/c13-7(14)3-1-5-10-9(17)12(11-18)6-2-4-8(15)16/h1-6H2,(H,10,17)(H,13,14)(H,15,16)/p-2

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Potential Energy
Epot(MMFF94)=2.94016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.218 g/mol  logS: -0.71764  SlogP: -2.2604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484395  Sterimol/B1: 3.33876  Sterimol/B2: 3.65659  Sterimol/B3: 3.98124
  Sterimol/B4: 4.49252  Sterimol/L: 17.0259 
 
 Surface and Volume Properties
  Accessible surface: 481.685  Positive charged surface: 250.475  Negative charged surface: 231.21  Volume: 218.75
  Hydrophobic surface: 241.214  Hydrophilic surface: 240.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 4  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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Parent related molecule:


MMs02412183
NCID-ZINC04886764