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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(N)N(N)C(=O)c2nc1OCc1ccccc1 |
| InChI: | InChI=1/C17H19N6O6/c18-16-21-13-10(14(27)23(16)19)20-17(28-7-8-4-2-1-3-5-8)22(13)15-12(26)11(25)9(6-24)29-15/h1-5,9,11-12,15,24-25H,6-7,19H2,(H2,18,21)/q-1/t9-,11+,12-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.0575 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.375 g/mol | logS: -3.13713 | SlogP: -0.8506 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0923786 | Sterimol/B1: 3.49992 | Sterimol/B2: 3.66004 | Sterimol/B3: 4.98503 | |||
| Sterimol/B4: 7.20402 | Sterimol/L: 16.3974 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.742 | Positive charged surface: 381.129 | Negative charged surface: 228.613 | Volume: 344.875 | |||
| Hydrophobic surface: 284.273 | Hydrophilic surface: 325.469 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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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