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PUBCHEM-ZINC05141563

 MMsINC code: MMs03213207
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(C(O)C)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H15N5O4/c1-4(17)8-6(18)7(19)11(20-8)16-3-15-5-9(12)13-2-14-10(5)16/h2-4,6-8,11,17-19H,1H3,(H2,12,13,14)/t4-,6-,7+,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -1.28989  SlogP: -1.496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716207  Sterimol/B1: 2.19905  Sterimol/B2: 2.39854  Sterimol/B3: 4.11383
  Sterimol/B4: 6.98649  Sterimol/L: 13.5377 
 
 Surface and Volume Properties
  Accessible surface: 476.86  Positive charged surface: 357.385  Negative charged surface: 119.475  Volume: 240.375
  Hydrophobic surface: 170.581  Hydrophilic surface: 306.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03213208
PUBCHEM-ZINC05141563