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PUBCHEM-ZINC05599625

 MMsINC code: MMs03319622
Type: Neutral
Formula: C15H18N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2\N=C\N(C)C)C#N
InChI:   InChI=1/C15H18N6O4/c1-20(2)7-19-13-10-8(3-16)4-21(14(10)18-6-17-13)15-12(24)11(23)9(5-22)25-15/h4,6-7,9,11-12,15,22-24H,5H2,1-2H3/b19-7+/t9-,11+,12+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.347 g/mol  logS: -2.02264  SlogP: -0.768616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345822  Sterimol/B1: 3.16869  Sterimol/B2: 3.44152  Sterimol/B3: 3.46726
  Sterimol/B4: 7.25006  Sterimol/L: 16.5676 
 
 Surface and Volume Properties
  Accessible surface: 580.305  Positive charged surface: 453.324  Negative charged surface: 122.219  Volume: 307.75
  Hydrophobic surface: 283.356  Hydrophilic surface: 296.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03319623
PUBCHEM-ZINC05599625