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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(N(Cc2cnc(nc2N)N)C)cc1 |
| InChI: | InChI=1/C18H22N6O5/c1-24(9-11-8-21-18(20)23-15(11)19)12-4-2-10(3-5-12)16(27)22-13(17(28)29)6-7-14(25)26/h2-5,8,13H,6-7,9H2,1H3,(H,22,27)(H,25,26)(H,28,29)(H4,19,20,21,23)/p-2/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=39.3743 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.395 g/mol | logS: -3.08021 | SlogP: -2.0778 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0659371 | Sterimol/B1: 2.28442 | Sterimol/B2: 3.81667 | Sterimol/B3: 4.1903 | |||
| Sterimol/B4: 8.60665 | Sterimol/L: 17.1086 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.941 | Positive charged surface: 397.577 | Negative charged surface: 252.364 | Volume: 359.25 | |||
| Hydrophobic surface: 262.743 | Hydrophilic surface: 387.198 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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