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| SMILES: | O1C(CO)C(O)C(O)C1n1nnnc1NCC(OCC)=O |
| InChI: | InChI=1/C10H17N5O6/c1-2-20-6(17)3-11-10-12-13-14-15(10)9-8(19)7(18)5(4-16)21-9/h5,7-9,16,18-19H,2-4H2,1H3,(H,11,12,14)/t5-,7+,8-,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=99.6497 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 303.275 g/mol | logS: 0.07236 | SlogP: -2.6449 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0619732 | Sterimol/B1: 3.3946 | Sterimol/B2: 3.55676 | Sterimol/B3: 4.24913 | |||
| Sterimol/B4: 4.85414 | Sterimol/L: 17.0013 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 534.628 | Positive charged surface: 357.056 | Negative charged surface: 143.528 | Volume: 257.125 | |||
| Hydrophobic surface: 264.557 | Hydrophilic surface: 270.071 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 1 | ||||
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Ions/Tautomers related molecules
