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| SMILES: | O1C(COC(Oc2ccccc2)=O)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1)N |
| InChI: | InChI=1/C17H16N5O7/c18-16-20-13-10(14(25)21-16)19-7-22(13)15-12(24)11(23)9(29-15)6-27-17(26)28-8-4-2-1-3-5-8/h1-5,7,9,11-12,15,23H,6H2,(H3,18,20,21,25)/q-1/t9-,11+,12+,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.2534 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.343 g/mol | logS: -3.15704 | SlogP: -0.0588 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0332049 | Sterimol/B1: 3.24219 | Sterimol/B2: 4.23421 | Sterimol/B3: 4.27848 | |||
| Sterimol/B4: 6.54801 | Sterimol/L: 20.0698 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.031 | Positive charged surface: 381.884 | Negative charged surface: 260.147 | Volume: 336 | |||
| Hydrophobic surface: 333.405 | Hydrophilic surface: 308.626 | |||||
| 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: 1 | Oprea's lead like rule: 1 | ||||
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