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PUBCHEM-ZINC05998226

 MMsINC code: MMs03482250
Type: Neutral
Formula: C10H15N3O5
SMILES:   O1C(CO)C(OC)C(O)C1N1C=CC(=NC1=O)N
InChI:   InChI=1/C10H15N3O5/c1-17-8-5(4-14)18-9(7(8)15)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,7+,8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.246 g/mol  logS: -0.41759  SlogP: -1.614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285416  Sterimol/B1: 2.14872  Sterimol/B2: 2.19675  Sterimol/B3: 6.29122
  Sterimol/B4: 6.45653  Sterimol/L: 11.9318 
 
 Surface and Volume Properties
  Accessible surface: 445.297  Positive charged surface: 324.578  Negative charged surface: 120.719  Volume: 220.5
  Hydrophobic surface: 203.101  Hydrophilic surface: 242.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.