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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1ncnc2N)C(OC)=O |
| InChI: | InChI=1/C13H15N4O6/c1-22-13(21)5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)23-12/h2,4,6,8-9,12,18-19H,3H2,1H3,(H2,14,15,16)/q-1/t6-,8+,9-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=45.0805 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.285 g/mol | logS: -1.75869 | SlogP: -1.0547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0905514 | Sterimol/B1: 2.40534 | Sterimol/B2: 3.81615 | Sterimol/B3: 4.06431 | |||
| Sterimol/B4: 10.0143 | Sterimol/L: 12.9638 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 514.856 | Positive charged surface: 357.84 | Negative charged surface: 152.586 | Volume: 269.875 | |||
| Hydrophobic surface: 230.692 | Hydrophilic surface: 284.164 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | 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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