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PUBCHEM-ZINC05322320

 MMsINC code: MMs03239742
Type: Neutral
Formula: C13H16N4O2
SMILES:   OCc1c[nH+]c(C)c([O-])c1C1NCCc2[nH]cnc12
InChI:   InChI=1/C13H16N4O2/c1-7-13(19)10(8(5-18)4-15-7)12-11-9(2-3-14-12)16-6-17-11/h4,6,12,14,18-19H,2-3,5H2,1H3,(H,16,17)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.297 g/mol  logS: -0.68759  SlogP: 0.76529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275537  Sterimol/B1: 2.09474  Sterimol/B2: 4.33219  Sterimol/B3: 5.16229
  Sterimol/B4: 8.57272  Sterimol/L: 11.5107 
 
 Surface and Volume Properties
  Accessible surface: 464.633  Positive charged surface: 385.512  Negative charged surface: 79.1208  Volume: 242.25
  Hydrophobic surface: 287.405  Hydrophilic surface: 177.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 1
  Chiral centers: 1
 
 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


MMs03239743
PUBCHEM-ZINC05322320