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PUBCHEM-ZINC06536471

 MMsINC code: MMs03787326
Type: Neutral
Formula: C12H17N3O6
SMILES:   OC(C(O)C(O)\C=N\NC(=O)c1cccnc1)C(O)CO
InChI:   InChI=1/C12H17N3O6/c16-6-9(18)11(20)10(19)8(17)5-14-15-12(21)7-2-1-3-13-4-7/h1-5,8-11,16-20H,6H2,(H,15,21)/b14-5+/t8-,9+,10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.283 g/mol  logS: 0.50059  SlogP: -2.7669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294586  Sterimol/B1: 2.75362  Sterimol/B2: 3.13245  Sterimol/B3: 4.08948
  Sterimol/B4: 4.12799  Sterimol/L: 18.7572 
 
 Surface and Volume Properties
  Accessible surface: 531.223  Positive charged surface: 369.389  Negative charged surface: 161.834  Volume: 264.75
  Hydrophobic surface: 266.361  Hydrophilic surface: 264.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.