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PUBCHEM-ZINC06363362

 MMsINC code: MMs03687576
Type: Neutral
Formula: C11H15N3O6
SMILES:   O1C(CO)C(NC(=O)C)C(O)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C11H15N3O6/c1-5(16)12-8-6(4-15)20-10(9(8)18)14-3-2-7(17)13-11(14)19/h2-3,6,8-10,15,18H,4H2,1H3,(H,12,16)(H,13,17,19)/t6-,8-,9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.256 g/mol  logS: -0.25412  SlogP: -2.3653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.368933  Sterimol/B1: 2.24051  Sterimol/B2: 3.93159  Sterimol/B3: 4.68229
  Sterimol/B4: 7.91246  Sterimol/L: 11.4817 
 
 Surface and Volume Properties
  Accessible surface: 458.094  Positive charged surface: 291.881  Negative charged surface: 166.213  Volume: 237
  Hydrophobic surface: 213.622  Hydrophilic surface: 244.472
 
 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.