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PUBCHEM-ZINC04823714

 MMsINC code: MMs03175536
Type: Neutral
Formula: C15H19N5O5
SMILES:   O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)(C)C)COC(=O)C
InChI:   InChI=1/C15H19N5O5/c1-7(21)22-4-8-10-11(25-15(2,3)24-10)14(23-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14H,4H2,1-3H3,(H2,16,17,18)/t8-,10+,11-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.347 g/mol  logS: -3.13033  SlogP: 0.4846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112449  Sterimol/B1: 2.25389  Sterimol/B2: 3.50846  Sterimol/B3: 4.28657
  Sterimol/B4: 8.04594  Sterimol/L: 16.6301 
 
 Surface and Volume Properties
  Accessible surface: 575.381  Positive charged surface: 408.226  Negative charged surface: 167.154  Volume: 305
  Hydrophobic surface: 301.465  Hydrophilic surface: 273.916
 
 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.