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| SMILES: | O=C1NC(=Nc2ncc(nc12)CCc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O- ])N |
| InChI: | InChI=1/C20H20N6O6/c21-20-25-16-15(18(30)26-20)23-12(9-22-16)6-3-10-1-4-11(5-2-10)17(29)24-13(19(31)32)7-8-14(27)28/h1-2,4-5,9,13H,3,6-8H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,22,25,26,30)/p-2/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.995 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 438.4 g/mol | logS: -2.84628 | SlogP: -2.67026 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0397375 | Sterimol/B1: 2.57304 | Sterimol/B2: 4.41498 | Sterimol/B3: 5.62999 | |||
| Sterimol/B4: 6.59523 | Sterimol/L: 21.9423 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.53 | Positive charged surface: 397.743 | Negative charged surface: 316.788 | Volume: 379 | |||
| Hydrophobic surface: 284.648 | Hydrophilic surface: 429.882 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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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