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NCID-ZINC05545251

 MMsINC code: MMs02473615
Type: Neutral
Formula: C13H18N6O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)\N=C\N(C)C
InChI:   InChI=1/C13H18N6O5/c1-18(2)4-15-13-16-10-7(11(23)17-13)14-5-19(10)12-9(22)8(21)6(3-20)24-12/h4-6,8-9,12,20-22H,3H2,1-2H3,(H,16,17,23)/b15-4+/t6-,8+,9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.324 g/mol  logS: -0.83204  SlogP: -2.0891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588303  Sterimol/B1: 3.67514  Sterimol/B2: 3.69481  Sterimol/B3: 4.02958
  Sterimol/B4: 7.40763  Sterimol/L: 16.0477 
 
 Surface and Volume Properties
  Accessible surface: 569.149  Positive charged surface: 454.983  Negative charged surface: 114.166  Volume: 291.125
  Hydrophobic surface: 303.22  Hydrophilic surface: 265.929
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02473616
NCID-ZINC05545251