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NCID-ZINC05085365

 MMsINC code: MMs02438786
Type: Ionized
Formula: C16H14N3O6-
SMILES:   O1C(CO)C(O)C([O-])C1N1C=Nc2oc(nc2C1=O)-c1ccccc1
InChI:   InChI=1/C16H14N3O6/c20-6-9-11(21)12(22)16(24-9)19-7-17-14-10(15(19)23)18-13(25-14)8-4-2-1-3-5-8/h1-5,7,9,11-12,16,20-21H,6H2/q-1/t9-,11+,12+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.303 g/mol  logS: -3.58222  SlogP: 0.3344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456473  Sterimol/B1: 3.66383  Sterimol/B2: 3.85409  Sterimol/B3: 3.88017
  Sterimol/B4: 4.36019  Sterimol/L: 18.2185 
 
 Surface and Volume Properties
  Accessible surface: 555.124  Positive charged surface: 319.551  Negative charged surface: 235.572  Volume: 290.375
  Hydrophobic surface: 317.21  Hydrophilic surface: 237.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  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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Parent related molecule:


MMs02438785
NCID-ZINC05085365