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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1OC)N |
| InChI: | InChI=1/C11H14N5O6/c1-21-11-13-4-7(14-10(12)15-8(4)20)16(11)9-6(19)5(18)3(2-17)22-9/h3,5-6,9,17-18H,2H2,1H3,(H3,12,14,15,20)/q-1/t3-,5+,6-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=29.1533 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.262 g/mol | logS: -1.3893 | SlogP: -2.2735 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.099209 | Sterimol/B1: 2.02346 | Sterimol/B2: 3.71407 | Sterimol/B3: 4.1371 | |||
| Sterimol/B4: 7.84021 | Sterimol/L: 13.2232 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 493.903 | Positive charged surface: 338.044 | Negative charged surface: 155.859 | Volume: 251.5 | |||
| Hydrophobic surface: 186.282 | Hydrophilic surface: 307.621 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 1 | Oprea's lead like rule: 1 | ||||
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