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IFLAB-ZINC04159257

 MMsINC code: MMs02022874
Type: Neutral
Formula: C17H16N4O6
SMILES:   O1C(COC(=O)c2ccccc2)C(O)C(O)C1n1c2N=CNC(=O)c2nc1
InChI:   InChI=1/C17H16N4O6/c22-12-10(6-26-17(25)9-4-2-1-3-5-9)27-16(13(12)23)21-8-20-11-14(21)18-7-19-15(11)24/h1-5,7-8,10,12-13,16,22-23H,6H2,(H,18,19,24)/t10-,12+,13+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.337 g/mol  logS: -2.99334  SlogP: -0.142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608812  Sterimol/B1: 2.48825  Sterimol/B2: 3.22299  Sterimol/B3: 4.06744
  Sterimol/B4: 7.47983  Sterimol/L: 17.9433 
 
 Surface and Volume Properties
  Accessible surface: 612.111  Positive charged surface: 399.884  Negative charged surface: 212.227  Volume: 318.125
  Hydrophobic surface: 360.884  Hydrophilic surface: 251.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs02022875
IFLAB-ZINC04159257