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NCID-ZINC05519743

 MMsINC code: MMs02470188
Type: Neutral
Formula: C9H13N3O6
SMILES:   O1C(CO)C(O)C(O)C1n1nc(nc1)C(OC)=O
InChI:   InChI=1/C9H13N3O6/c1-17-9(16)7-10-3-12(11-7)8-6(15)5(14)4(2-13)18-8/h3-6,8,13-15H,2H2,1H3/t4-,5+,6-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=110.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.218 g/mol  logS: 0.34447  SlogP: -2.2283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146142  Sterimol/B1: 3.11136  Sterimol/B2: 3.96529  Sterimol/B3: 4.30759
  Sterimol/B4: 4.96665  Sterimol/L: 13.3817 
 
 Surface and Volume Properties
  Accessible surface: 464.031  Positive charged surface: 359.249  Negative charged surface: 104.782  Volume: 214.375
  Hydrophobic surface: 236.986  Hydrophilic surface: 227.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.