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PUBCHEM-ZINC03870836

 MMsINC code: MMs03079963
Type: Neutral
Formula: C16H18N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(nc(N)c2nc1)Nc1ccccc1
InChI:   InChI=1/C16H18N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21)/t9-,11+,12+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.358 g/mol  logS: -3.18474  SlogP: -0.1409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030182  Sterimol/B1: 3.2042  Sterimol/B2: 3.39003  Sterimol/B3: 4.47604
  Sterimol/B4: 5.58057  Sterimol/L: 18.0544 
 
 Surface and Volume Properties
  Accessible surface: 592.356  Positive charged surface: 414.504  Negative charged surface: 177.852  Volume: 313.25
  Hydrophobic surface: 308.177  Hydrophilic surface: 284.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03079964
PUBCHEM-ZINC03870836