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PUBCHEM-ZINC06116406

 MMsINC code: MMs03545360
Type: Neutral
Formula: C18H21N5O5
SMILES:   O1C(CO)C(O)CC1n1c2nc(nc(OCC(O)c3ccccc3)c2nc1)N
InChI:   InChI=1/C18H21N5O5/c19-18-21-16-15(20-9-23(16)14-6-11(25)13(7-24)28-14)17(22-18)27-8-12(26)10-4-2-1-3-5-10/h1-5,9,11-14,24-26H,6-8H2,(H2,19,21,22)/t11-,12-,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.396 g/mol  logS: -3.58447  SlogP: 0.3526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460777  Sterimol/B1: 3.59782  Sterimol/B2: 3.69317  Sterimol/B3: 4.39261
  Sterimol/B4: 5.23817  Sterimol/L: 20.0756 
 
 Surface and Volume Properties
  Accessible surface: 669.512  Positive charged surface: 469.188  Negative charged surface: 200.324  Volume: 346.25
  Hydrophobic surface: 378.523  Hydrophilic surface: 290.989
 
 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: no related molecules available.