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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+/m1/s1 |
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Potential Energy Epot(MMFF94)=40.489 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: 0.100051 | Sterimol/B1: 2.46069 | Sterimol/B2: 4.15193 | Sterimol/B3: 4.36828 | |||
| Sterimol/B4: 9.82618 | Sterimol/L: 13.2515 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 521.748 | Positive charged surface: 368.46 | Negative charged surface: 148.136 | Volume: 269.75 | |||
| Hydrophobic surface: 249.255 | Hydrophilic surface: 272.493 | |||||
| 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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