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PUBCHEM-ZINC06119313

 MMsINC code: MMs03548290
Type: Neutral
Formula: C11H16N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2NC=NC(c2nc1)CO
InChI:   InChI=1/C11H16N4O5/c16-1-5-7-10(13-3-12-5)15(4-14-7)11-9(19)8(18)6(2-17)20-11/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6+,8+,9+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.272 g/mol  logS: -0.02488  SlogP: -1.8272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055606  Sterimol/B1: 2.70086  Sterimol/B2: 2.94156  Sterimol/B3: 3.52829
  Sterimol/B4: 5.87043  Sterimol/L: 14.7231 
 
 Surface and Volume Properties
  Accessible surface: 487.694  Positive charged surface: 389.403  Negative charged surface: 98.2904  Volume: 243.5
  Hydrophobic surface: 224.046  Hydrophilic surface: 263.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03548291
PUBCHEM-ZINC06119313