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| SMILES: | s1cc(nc1C1OC(COP(O)(O)=O)C(O)C1O)C(=O)N |
| InChI: | InChI=1/C9H13N2O8PS/c10-8(14)3-2-21-9(11-3)7-6(13)5(12)4(19-7)1-18-20(15,16)17/h2,4-7,12-13H,1H2,(H2,10,14)(H2,15,16,17)/t4-,5+,6+,7-/m0/s1 |
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Potential Energy Epot(MMFF94)=6.74674 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.249 g/mol | logS: 0.06363 | SlogP: -2.4617 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0971877 | Sterimol/B1: 2.27847 | Sterimol/B2: 3.1521 | Sterimol/B3: 4.86004 | |||
| Sterimol/B4: 5.74782 | Sterimol/L: 15.5984 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 525.432 | Positive charged surface: 308.623 | Negative charged surface: 216.808 | Volume: 253 | |||
| Hydrophobic surface: 179.798 | Hydrophilic surface: 345.634 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | 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
