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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1OCc1ccccc1)N |
| InChI: | InChI=1/C17H18N5O6/c18-16-20-13-10(14(26)21-16)19-17(27-7-8-4-2-1-3-5-8)22(13)15-12(25)11(24)9(6-23)28-15/h1-5,9,11-12,15,23-24H,6-7H2,(H3,18,20,21,26)/q-1/t9-,11+,12-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=46.9828 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.36 g/mol | logS: -3.1572 | SlogP: -0.4367 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103112 | Sterimol/B1: 3.70267 | Sterimol/B2: 4.36164 | Sterimol/B3: 4.9253 | |||
| Sterimol/B4: 6.69971 | Sterimol/L: 16.4667 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 596.806 | Positive charged surface: 372.266 | Negative charged surface: 224.54 | Volume: 332 | |||
| Hydrophobic surface: 286.967 | Hydrophilic surface: 309.839 | |||||
| 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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