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PUBCHEM-ZINC06202196

 MMsINC code: MMs03609764
Type: Neutral
Formula: C13H15ClN4O4
SMILES:   Clc1ncnc2n(cnc12)C1OC(C2OC(OC12)(C)C)CO
InChI:   InChI=1/C13H15ClN4O4/c1-13(2)21-8-6(3-19)20-12(9(8)22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3/t6-,8+,9-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.74 g/mol  logS: -3.52567  SlogP: 0.985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200448  Sterimol/B1: 2.24421  Sterimol/B2: 3.38289  Sterimol/B3: 4.65094
  Sterimol/B4: 7.84066  Sterimol/L: 13.573 
 
 Surface and Volume Properties
  Accessible surface: 511.358  Positive charged surface: 320.382  Negative charged surface: 190.977  Volume: 271.5
  Hydrophobic surface: 296.529  Hydrophilic surface: 214.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.