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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2NC(NC(=O)c2nc1CCc1ccccc1)N |
| InChI: | InChI=1/C18H22N5O5/c19-18-21-15-12(16(27)22-18)20-11(7-6-9-4-2-1-3-5-9)23(15)17-14(26)13(25)10(8-24)28-17/h1-5,10,13-14,17-18,21,24-25H,6-8,19H2,(H,22,27)/q-1/t10-,13+,14-,17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=26.1118 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.404 g/mol | logS: -0.8989 | SlogP: -0.78896 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0637304 | Sterimol/B1: 3.33897 | Sterimol/B2: 3.51191 | Sterimol/B3: 4.64575 | |||
| Sterimol/B4: 7.19907 | Sterimol/L: 16.5003 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.202 | Positive charged surface: 379.843 | Negative charged surface: 222.359 | Volume: 346.125 | |||
| Hydrophobic surface: 351.8 | Hydrophilic surface: 250.402 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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