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NCID-ZINC05883186

 MMsINC code: MMs02509410
Type: Ionized
Formula: C9H13N3O4S
SMILES:   s1cc(nc1C1OC(CO)C(O)C1[O-])C(=[NH2+])N
InChI:   InChI=1/C9H12N3O4S/c10-8(11)3-2-17-9(12-3)7-6(15)5(14)4(1-13)16-7/h2,4-7,13-14H,1H2,(H3,10,11)/q-1/p+1/t4-,5+,6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=46.1929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.286 g/mol  logS: -0.39668  SlogP: -2.7048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831401  Sterimol/B1: 3.25684  Sterimol/B2: 3.87465  Sterimol/B3: 3.9702
  Sterimol/B4: 4.92387  Sterimol/L: 13.6957 
 
 Surface and Volume Properties
  Accessible surface: 435.066  Positive charged surface: 273.971  Negative charged surface: 161.095  Volume: 215.875
  Hydrophobic surface: 189.352  Hydrophilic surface: 245.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 2
  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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Parent related molecule:


MMs02509409
NCID-ZINC05883186