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| SMILES: | O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1N1CCN(CC1)c1ccccc1)N |
| InChI: | InChI=1/C20H25N7O5/c21-19-23-16-13(17(31)24-19)22-20(27(16)18-15(30)14(29)12(10-28)32-18)26-8-6-25(7-9-26)11-4-2-1-3-5-11/h1-5,12,14-15,18,28-30H,6-10H2,(H3,21,23,24,31)/t12-,14-,15-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=204.788 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.464 g/mol | logS: -3.0654 | SlogP: -1.3937 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0909351 | Sterimol/B1: 4.21616 | Sterimol/B2: 4.27014 | Sterimol/B3: 5.02951 | |||
| Sterimol/B4: 7.65637 | Sterimol/L: 17.9982 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.422 | Positive charged surface: 493.675 | Negative charged surface: 196.746 | Volume: 390.25 | |||
| Hydrophobic surface: 365.688 | Hydrophilic surface: 324.734 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
