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PUBCHEM-ZINC03813525

 MMsINC code: MMs03076975
Type: Neutral
Formula: C11H13N3O5
SMILES:   O1C(CO)C(O)(C#C)C(O)C1N1C=CC(=NC1=O)N
InChI:   InChI=1/C11H13N3O5/c1-2-11(18)6(5-15)19-9(8(11)16)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8+,9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.241 g/mol  logS: -0.99106  SlogP: -2.26469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150194  Sterimol/B1: 2.29312  Sterimol/B2: 4.28394  Sterimol/B3: 4.34487
  Sterimol/B4: 5.72615  Sterimol/L: 12.8761 
 
 Surface and Volume Properties
  Accessible surface: 460.725  Positive charged surface: 276.188  Negative charged surface: 184.538  Volume: 229.375
  Hydrophobic surface: 191.695  Hydrophilic surface: 269.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03076976
PUBCHEM-ZINC03813525