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| SMILES: | O=C1N=C(NC=2NCC(NC1=2)CNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[ O-])N |
| InChI: | InChI=1/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t11-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=96.6985 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.42 g/mol | logS: -3.05004 | SlogP: -4.3481 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0808843 | Sterimol/B1: 2.40691 | Sterimol/B2: 3.31485 | Sterimol/B3: 6.45116 | |||
| Sterimol/B4: 7.07613 | Sterimol/L: 19.2532 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.78 | Positive charged surface: 427.371 | Negative charged surface: 283.409 | Volume: 383.5 | |||
| Hydrophobic surface: 262.833 | Hydrophilic surface: 447.947 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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