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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1N=CNC2=O)C(=[NH2+])N |
| InChI: | InChI=1/C12H14N5O5/c13-9(14)4-1-17(10-6(4)11(21)16-3-15-10)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-19H,2H2,(H3,13,14)(H,15,16,21)/q-1/p+1/t5-,7+,8+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=12.1947 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.282 g/mol | logS: -0.80082 | SlogP: -3.4991 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104713 | Sterimol/B1: 3.32672 | Sterimol/B2: 4.20726 | Sterimol/B3: 4.39907 | |||
| Sterimol/B4: 7.72277 | Sterimol/L: 13.2347 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 494.835 | Positive charged surface: 334.038 | Negative charged surface: 160.797 | Volume: 254.25 | |||
| Hydrophobic surface: 153.43 | Hydrophilic surface: 341.405 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 2 | |||
| 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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