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PUBCHEM-ZINC00895165

 MMsINC code: MMs02741640
Type: Neutral
Formula: C9H12N2O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.203 g/mol  logS: 0.12835  SlogP: -2.5091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654283  Sterimol/B1: 2.62745  Sterimol/B2: 2.77083  Sterimol/B3: 3.44911
  Sterimol/B4: 6.38097  Sterimol/L: 12.4089 
 
 Surface and Volume Properties
  Accessible surface: 412.818  Positive charged surface: 274.715  Negative charged surface: 138.103  Volume: 196.375
  Hydrophobic surface: 164.808  Hydrophilic surface: 248.01
 
 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: no related molecules available.