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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=CNC(=O)c2nc1Nc1ccc(OCC)cc1 |
| InChI: | InChI=1/C18H20N5O6/c1-2-28-10-5-3-9(4-6-10)21-18-22-12-15(19-8-20-16(12)27)23(18)17-14(26)13(25)11(7-24)29-17/h3-6,8,11,13-14,17,24-25H,2,7H2,1H3,(H,21,22)(H,19,20,27)/q-1/t11-,13+,14+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=72.2362 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.387 g/mol | logS: -3.2859 | SlogP: 0.5738 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0492055 | Sterimol/B1: 3.72039 | Sterimol/B2: 3.91451 | Sterimol/B3: 6.52008 | |||
| Sterimol/B4: 6.71375 | Sterimol/L: 17.5394 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.567 | Positive charged surface: 416.505 | Negative charged surface: 223.061 | Volume: 349.375 | |||
| Hydrophobic surface: 365.394 | Hydrophilic surface: 274.173 | |||||
| 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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