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| SMILES: | O1C(CO)C(OC(=O)C)C(OC(=O)C)C1n1c2N=C(NC(=O)c2nc1)N |
| InChI: | InChI=1/C14H17N5O7/c1-5(21)24-9-7(3-20)26-13(10(9)25-6(2)22)19-4-16-8-11(19)17-14(15)18-12(8)23/h4,7,9-10,13,20H,3H2,1-2H3,(H3,15,17,18,23)/t7-,9-,10-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=63.3309 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.318 g/mol | logS: -1.9018 | SlogP: -1.5787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.304038 | Sterimol/B1: 2.59541 | Sterimol/B2: 2.69532 | Sterimol/B3: 6.75896 | |||
| Sterimol/B4: 7.26894 | Sterimol/L: 13.7986 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 554.695 | Positive charged surface: 359.895 | Negative charged surface: 194.8 | Volume: 303.5 | |||
| Hydrophobic surface: 258.715 | Hydrophilic surface: 295.98 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.