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PUBCHEM-ZINC03873313

 MMsINC code: MMs03081857
Type: Neutral
Formula: C11H16N4O4
SMILES:   O1C(CO)C(O)CC1n1c2NC=NCC(O)c2nc1
InChI:   InChI=1/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.273 g/mol  logS: -0.42919  SlogP: -0.798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845193  Sterimol/B1: 2.14693  Sterimol/B2: 2.71483  Sterimol/B3: 4.48836
  Sterimol/B4: 5.93542  Sterimol/L: 13.7289 
 
 Surface and Volume Properties
  Accessible surface: 472.587  Positive charged surface: 372.953  Negative charged surface: 99.6342  Volume: 237.75
  Hydrophobic surface: 248.279  Hydrophilic surface: 224.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.