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PUBCHEM-ZINC05161492

 MMsINC code: MMs03216943
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1C
InChI:   InChI=1/C11H15N5O4/c1-4-15-6-9(12)13-3-14-10(6)16(4)11-8(19)7(18)5(2-17)20-11/h3,5,7-8,11,17-19H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -0.95497  SlogP: -1.57608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096045  Sterimol/B1: 2.14697  Sterimol/B2: 2.89664  Sterimol/B3: 4.1904
  Sterimol/B4: 6.62478  Sterimol/L: 13.722 
 
 Surface and Volume Properties
  Accessible surface: 473.029  Positive charged surface: 359.893  Negative charged surface: 113.136  Volume: 240.5
  Hydrophobic surface: 175.308  Hydrophilic surface: 297.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03216944
PUBCHEM-ZINC05161492