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| SMILES: | OC1c2n(c3c(C(=O)C(=N)C(C)C3=O)c2COC(=O)N)CC1[NH3+] |
| InChI: | InChI=1/C14H16N4O5/c1-4-8(16)13(21)7-5(3-23-14(17)22)9-12(20)6(15)2-18(9)10(7)11(4)19/h4,6,12,16,20H,2-3,15H2,1H3,(H2,17,22)/p+1/b16-8-/t4-,6+,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=31.7393 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.313 g/mol | logS: -1.31818 | SlogP: -0.59593 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12258 | Sterimol/B1: 2.74512 | Sterimol/B2: 3.81218 | Sterimol/B3: 4.71457 | |||
| Sterimol/B4: 6.01916 | Sterimol/L: 12.88 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 523.933 | Positive charged surface: 360.92 | Negative charged surface: 163.014 | Volume: 278.875 | |||
| Hydrophobic surface: 173.278 | Hydrophilic surface: 350.655 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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