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PUBCHEM-ZINC05010547

 MMsINC code: MMs03189022
Type: Neutral
Formula: C18H21N5O5
SMILES:   O1C(CO)C(OCc2ccc(OC)cc2)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C18H21N5O5/c1-26-11-4-2-10(3-5-11)7-27-15-12(6-24)28-18(14(15)25)23-9-22-13-16(19)20-8-21-17(13)23/h2-5,8-9,12,14-15,18,24-25H,6-7H2,1H3,(H2,19,20,21)/t12-,14-,15+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.396 g/mol  logS: -3.12614  SlogP: 0.615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440234  Sterimol/B1: 2.81624  Sterimol/B2: 3.75959  Sterimol/B3: 4.38682
  Sterimol/B4: 7.61074  Sterimol/L: 19.9769 
 
 Surface and Volume Properties
  Accessible surface: 639.51  Positive charged surface: 477.985  Negative charged surface: 161.526  Volume: 346.125
  Hydrophobic surface: 376.007  Hydrophilic surface: 263.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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


MMs03189023
PUBCHEM-ZINC05010547