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PUBCHEM-ZINC05581305

 MMsINC code: MMs03313430
Type: Neutral
Formula: C13H15N3O5
SMILES:   O1C(CO)C(O)C(O)C1Nc1c2NC=NC(=O)c2ccc1
InChI:   InChI=1/C13H15N3O5/c17-4-8-10(18)11(19)13(21-8)16-7-3-1-2-6-9(7)14-5-15-12(6)20/h1-3,5,8,10-11,13,16-19H,4H2,(H,14,15,20)/t8-,10+,11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.279 g/mol  logS: -1.44878  SlogP: -0.8685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174919  Sterimol/B1: 2.55897  Sterimol/B2: 4.41681  Sterimol/B3: 4.82523
  Sterimol/B4: 7.46774  Sterimol/L: 13.8822 
 
 Surface and Volume Properties
  Accessible surface: 494.845  Positive charged surface: 338.189  Negative charged surface: 156.656  Volume: 252.5
  Hydrophobic surface: 234.455  Hydrophilic surface: 260.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.