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PUBCHEM-ZINC05141255

 MMsINC code: MMs03212897
Type: Neutral
Formula: C17H19N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(nc(N)c2nc1)-c1ccc(OC)cc1
InChI:   InChI=1/C17H19N5O5/c1-26-9-4-2-8(3-5-9)15-20-14(18)11-16(21-15)22(7-19-11)17-13(25)12(24)10(6-23)27-17/h2-5,7,10,12-13,17,23-25H,6H2,1H3,(H2,18,20,21)/t10-,12+,13+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.369 g/mol  logS: -3.69872  SlogP: -0.2089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030262  Sterimol/B1: 2.034  Sterimol/B2: 2.84653  Sterimol/B3: 3.69536
  Sterimol/B4: 9.24819  Sterimol/L: 17.9455 
 
 Surface and Volume Properties
  Accessible surface: 611.556  Positive charged surface: 443.233  Negative charged surface: 162.359  Volume: 327.375
  Hydrophobic surface: 340.523  Hydrophilic surface: 271.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03212898
PUBCHEM-ZINC05141255