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PUBCHEM-ZINC04715441

 MMsINC code: MMs03162403
Type: Neutral
Formula: C17H18N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(nc1)N(C=NC2=O)Cc1ccccc1
InChI:   InChI=1/C17H18N4O5/c22-7-11-13(23)14(24)17(26-11)21-9-18-15-12(21)16(25)19-8-20(15)6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,22-24H,6-7H2/t11-,13+,14+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.354 g/mol  logS: -2.27664  SlogP: 0.0452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569072  Sterimol/B1: 2.5136  Sterimol/B2: 3.41772  Sterimol/B3: 4.75127
  Sterimol/B4: 6.66478  Sterimol/L: 15.8643 
 
 Surface and Volume Properties
  Accessible surface: 568.526  Positive charged surface: 376.441  Negative charged surface: 192.084  Volume: 316.25
  Hydrophobic surface: 324.426  Hydrophilic surface: 244.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03162404
PUBCHEM-ZINC04715441