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| SMILES: | O1C(CO)C(O)C(O)C1n1c2N=CN(C\C=C(/CCC=C(C)C)\C)C(=O)c2nc1 |
| InChI: | InChI=1/C20H28N4O5/c1-12(2)5-4-6-13(3)7-8-23-10-22-18-15(19(23)28)21-11-24(18)20-17(27)16(26)14(9-25)29-20/h5,7,10-11,14,16-17,20,25-27H,4,6,8-9H2,1-3H3/b13-7+/t14-,16+,17+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=138.012 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.467 g/mol | logS: -3.51963 | SlogP: 1.3984 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0602489 | Sterimol/B1: 2.6609 | Sterimol/B2: 3.95277 | Sterimol/B3: 4.12049 | |||
| Sterimol/B4: 8.06545 | Sterimol/L: 18.8148 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.62 | Positive charged surface: 491.428 | Negative charged surface: 204.192 | Volume: 383 | |||
| Hydrophobic surface: 443.522 | Hydrophilic surface: 252.098 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
