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| SMILES: | ClCCNC(=O)N1C2=C(N=C(NC2=O)N)NCC1CNc1ccc(cc1)C(=O)NC(CCC(=O) [O-])C(=O)[O-] |
| InChI: | InChI=1/C22H27ClN8O7/c23-7-8-25-22(38)31-13(10-27-17-16(31)19(35)30-21(24)29-17)9-26-12-3-1-11(2-4-12)18(34)28-14(20(36)37)5-6-15(32)33/h1-4,13-14,26H,5-10H2,(H,25,38)(H,28,34)(H,32,33)(H,36,37)(H4,24,27,29,30,35)/p-2/t13-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=55.8812 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 548.944 g/mol | logS: -3.95618 | SlogP: -3.6873 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0829006 | Sterimol/B1: 2.35526 | Sterimol/B2: 5.99608 | Sterimol/B3: 6.91092 | |||
| Sterimol/B4: 7.42688 | Sterimol/L: 20.6713 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 813.316 | Positive charged surface: 464.084 | Negative charged surface: 349.232 | Volume: 464 | |||
| Hydrophobic surface: 293.219 | Hydrophilic surface: 520.097 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 4 | 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: 3 | Oprea's lead like rule: 0 | ||||
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