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PUBCHEM-ZINC05551675

 MMsINC code: MMs03304855
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(n2c3ncnc(N)c3nc2)(CO)C(O)C(O)C1C
InChI:   InChI=1/C11H15N5O4/c1-5-7(18)8(19)11(2-17,20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,17-19H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -1.46512  SlogP: -1.4944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16785  Sterimol/B1: 2.44584  Sterimol/B2: 3.32942  Sterimol/B3: 5.04581
  Sterimol/B4: 5.94038  Sterimol/L: 13.547 
 
 Surface and Volume Properties
  Accessible surface: 468.882  Positive charged surface: 366.492  Negative charged surface: 102.389  Volume: 240.5
  Hydrophobic surface: 173.231  Hydrophilic surface: 295.651
 
 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


MMs03304856
PUBCHEM-ZINC05551675