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NCID-ZINC05488200

 MMsINC code: MMs02465862
Type: Ionized
Formula: C13H20N3O6+
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccccc1NC(=[NH2+])N
InChI:   InChI=1/C13H19N3O6/c14-13(15)16-6-3-1-2-4-7(6)21-12-11(20)10(19)9(18)8(5-17)22-12/h1-4,8-12,17-20H,5H2,(H4,14,15,16)/p+1/t8-,9+,10+,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=21.0875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.318 g/mol  logS: -1.12298  SlogP: -3.649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289237  Sterimol/B1: 3.24236  Sterimol/B2: 4.02675  Sterimol/B3: 4.15217
  Sterimol/B4: 7.37563  Sterimol/L: 11.8695 
 
 Surface and Volume Properties
  Accessible surface: 489.25  Positive charged surface: 341.665  Negative charged surface: 147.585  Volume: 278.875
  Hydrophobic surface: 231.648  Hydrophilic surface: 257.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 3
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02465861
NCID-ZINC05488200