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| SMILES: | O=C1N(N=Nc2c1cccc2)C(C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C17H20N4O6/c1-9(2)14(15(24)18-12(17(26)27)7-8-13(22)23)21-16(25)10-5-3-4-6-11(10)19-20-21/h3-6,9,12,14H,7-8H2,1-2H3,(H,18,24)(H,22,23)(H,26,27)/p-2/t12-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.4668 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.353 g/mol | logS: -3.25431 | SlogP: -1.0695 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0959049 | Sterimol/B1: 2.99024 | Sterimol/B2: 3.49718 | Sterimol/B3: 3.54724 | |||
| Sterimol/B4: 10.1389 | Sterimol/L: 15.6659 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.852 | Positive charged surface: 294.571 | Negative charged surface: 307.281 | Volume: 330.625 | |||
| Hydrophobic surface: 347.238 | Hydrophilic surface: 254.614 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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