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| SMILES: | O1C(CNC(=O)NC)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1)N |
| InChI: | InChI=1/C12H16N7O5/c1-14-12(23)15-2-4-6(20)7(21)10(24-4)19-3-16-5-8(19)17-11(13)18-9(5)22/h3-4,6-7,10,20H,2H2,1H3,(H2,14,15,23)(H3,13,17,18,22)/q-1/t4-,6+,7+,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=-5.03808 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.304 g/mol | logS: -0.95351 | SlogP: -2.3454 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.065541 | Sterimol/B1: 2.80446 | Sterimol/B2: 3.11479 | Sterimol/B3: 4.79902 | |||
| Sterimol/B4: 6.86369 | Sterimol/L: 16.7765 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 552.132 | Positive charged surface: 388.361 | Negative charged surface: 163.771 | Volume: 282 | |||
| Hydrophobic surface: 226.057 | Hydrophilic surface: 326.075 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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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