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PUBCHEM-ZINC05117707

 MMsINC code: MMs03205273
Type: Neutral
Formula: C11H16N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2NC=NC(O)Cc2nc1
InChI:   InChI=1/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-5-1-7(17)12-3-13-10(5)15/h3-4,6-9,11,16-19H,1-2H2,(H,12,13)/t6-,7+,8-,9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.272 g/mol  logS: 0.03292  SlogP: -2.09523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776763  Sterimol/B1: 2.1293  Sterimol/B2: 2.64513  Sterimol/B3: 3.997
  Sterimol/B4: 6.06635  Sterimol/L: 13.7593 
 
 Surface and Volume Properties
  Accessible surface: 476.279  Positive charged surface: 382.767  Negative charged surface: 93.5122  Volume: 243.625
  Hydrophobic surface: 224.067  Hydrophilic surface: 252.212
 
 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


MMs03205274
PUBCHEM-ZINC05117707