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PUBCHEM-ZINC05515035

 MMsINC code: MMs03294367
Type: Neutral
Formula: C16H16ClN5O4
SMILES:   Clc1ccccc1Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C16H16ClN5O4/c17-8-3-1-2-4-9(8)21-14-11-15(19-6-18-14)22(7-20-11)16-13(25)12(24)10(5-23)26-16/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,18,19,21)/t10-,12+,13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.788 g/mol  logS: -3.59641  SlogP: 0.9303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309202  Sterimol/B1: 3.33247  Sterimol/B2: 3.36985  Sterimol/B3: 3.51493
  Sterimol/B4: 6.43943  Sterimol/L: 18.0509 
 
 Surface and Volume Properties
  Accessible surface: 594.278  Positive charged surface: 384.936  Negative charged surface: 209.342  Volume: 317.5
  Hydrophobic surface: 369.863  Hydrophilic surface: 224.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03294368
PUBCHEM-ZINC05515035