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NCID-ZINC05488198

 MMsINC code: MMs02465859
Type: Neutral
Formula: C13H19N3O6
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccccc1NC(N)=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)/t8-,9+,10+,11+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=93.6935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.31 g/mol  logS: -1.14737  SlogP: -1.82933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176897  Sterimol/B1: 2.81451  Sterimol/B2: 3.20578  Sterimol/B3: 4.55613
  Sterimol/B4: 7.02265  Sterimol/L: 12.346 
 
 Surface and Volume Properties
  Accessible surface: 520.143  Positive charged surface: 382.774  Negative charged surface: 137.369  Volume: 275
  Hydrophobic surface: 243.094  Hydrophilic surface: 277.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02465860
NCID-ZINC05488198