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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1N=CNC2=O)C(=O)N |
| InChI: | InChI=1/C12H13N4O6/c13-9(20)4-1-16(10-6(4)11(21)15-3-14-10)12-8(19)7(18)5(2-17)22-12/h1,3,5,7-8,12,17-18H,2H2,(H2,13,20)(H,14,15,21)/q-1/t5-,7+,8+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=33.77 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.258 g/mol | logS: -0.62445 | SlogP: -1.8646 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12203 | Sterimol/B1: 4.11115 | Sterimol/B2: 4.36654 | Sterimol/B3: 4.57282 | |||
| Sterimol/B4: 6.55958 | Sterimol/L: 13.3474 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 488.715 | Positive charged surface: 304.579 | Negative charged surface: 184.137 | Volume: 250.125 | |||
| Hydrophobic surface: 156.226 | Hydrophilic surface: 332.489 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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