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| SMILES: | O=C1NC(=O)NC=C1CN1C2=C(N=C(NC2=O)N)NCC1CNc1ccc(cc1)C(=O)NC(C CC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C24H27N9O8/c25-23-30-18-17(21(38)31-23)33(10-12-7-28-24(41)32-20(12)37)14(9-27-18)8-26-13-3-1-11(2-4-13)19(36)29-15(22(39)40)5-6-16(34)35/h1-4,7,14-15,26H,5-6,8-10H2,(H,29,36)(H,34,35)(H,39,40)(H2,28,32,37,41)(H4,25,27,30,31,38)/p-2/t14-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=61.7376 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 567.519 g/mol | logS: -4.01309 | SlogP: -4.9124 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0644907 | Sterimol/B1: 2.46179 | Sterimol/B2: 4.84338 | Sterimol/B3: 6.65408 | |||
| Sterimol/B4: 8.1942 | Sterimol/L: 21.0891 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 835.733 | Positive charged surface: 488.141 | Negative charged surface: 347.592 | Volume: 481.5 | |||
| Hydrophobic surface: 289.703 | Hydrophilic surface: 546.03 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 5 | 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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