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PUBCHEM-ZINC05939827

 MMsINC code: MMs03453655
Type: Neutral
Formula: C13H16N4O5
SMILES:   Oc1nc(nc2c1cccc2)N\N=C\C(O)C(O)C(O)CO
InChI:   InChI=1/C13H16N4O5/c18-6-10(20)11(21)9(19)5-14-17-13-15-8-4-2-1-3-7(8)12(22)16-13/h1-5,9-11,18-21H,6H2,(H2,15,16,17,22)/b14-5+/t9-,10+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=86.8006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.294 g/mol  logS: -1.72944  SlogP: -1.1919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270804  Sterimol/B1: 2.88918  Sterimol/B2: 3.9465  Sterimol/B3: 4.02859
  Sterimol/B4: 4.57592  Sterimol/L: 18.4148 
 
 Surface and Volume Properties
  Accessible surface: 546.818  Positive charged surface: 358.345  Negative charged surface: 182.937  Volume: 269.125
  Hydrophobic surface: 250.373  Hydrophilic surface: 296.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.