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NCID-ZINC04946451

 MMsINC code: MMs02418109
Type: Ionized
Formula: C13H16N3O6-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2N=CN(COC)C(=O)c2cc1
InChI:   InChI=1/C13H16N3O6/c1-21-6-15-5-14-11-7(12(15)20)2-3-16(11)13-10(19)9(18)8(4-17)22-13/h2-3,5,8-10,13,17-18H,4,6H2,1H3/q-1/t8-,9+,10+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=41.9207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.286 g/mol  logS: -0.11448  SlogP: -0.6472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995667  Sterimol/B1: 2.49747  Sterimol/B2: 3.93441  Sterimol/B3: 4.8239
  Sterimol/B4: 5.00927  Sterimol/L: 15.1989 
 
 Surface and Volume Properties
  Accessible surface: 514.025  Positive charged surface: 341.026  Negative charged surface: 172.999  Volume: 266.875
  Hydrophobic surface: 301.604  Hydrophilic surface: 212.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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MMs02418108
NCID-ZINC04946451