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NCID-ZINC05567263

 MMsINC code: MMs02475982
Type: Neutral
Formula: C9H13N3O6
SMILES:   O1C(CO)C(O)C(O)C1n1ncc(C(=O)N)c1O
InChI:   InChI=1/C9H13N3O6/c10-7(16)3-1-11-12(8(3)17)9-6(15)5(14)4(2-13)18-9/h1,4-6,9,13-15,17H,2H2,(H2,10,16)/t4-,5+,6-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=87.2211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.218 g/mol  logS: 0.51905  SlogP: -2.6054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109033  Sterimol/B1: 2.78001  Sterimol/B2: 2.87506  Sterimol/B3: 4.53298
  Sterimol/B4: 5.71756  Sterimol/L: 13.774 
 
 Surface and Volume Properties
  Accessible surface: 452.869  Positive charged surface: 312.623  Negative charged surface: 140.246  Volume: 212.875
  Hydrophobic surface: 146.251  Hydrophilic surface: 306.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02475983
NCID-ZINC05567263