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PUBCHEM-ZINC05385770

 MMsINC code: MMs03254695
Type: Neutral
Formula: C9H14N2O5
SMILES:   O1C(CO)C(O)C(O)C(O)C1n1ccnc1
InChI:   InChI=1/C9H14N2O5/c12-3-5-6(13)7(14)8(15)9(16-5)11-2-1-10-4-11/h1-2,4-9,12-15H,3H2/t5-,6+,7+,8+,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.22 g/mol  logS: 0.75484  SlogP: -2.049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246886  Sterimol/B1: 2.61904  Sterimol/B2: 3.60372  Sterimol/B3: 4.51821
  Sterimol/B4: 5.66969  Sterimol/L: 10.4692 
 
 Surface and Volume Properties
  Accessible surface: 393.152  Positive charged surface: 303.139  Negative charged surface: 90.0123  Volume: 198
  Hydrophobic surface: 193.427  Hydrophilic surface: 199.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03254696
PUBCHEM-ZINC05385770