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| SMILES: | O=C1NC(=Nc2ncc(nc12)CN(C(=O)C)c1ccc(cc1)C(=O)NC(CCC(=O)[O-]) C(=O)[O-])N |
| InChI: | InChI=1/C21H21N7O7/c1-10(29)28(9-12-8-23-17-16(24-12)19(33)27-21(22)26-17)13-4-2-11(3-5-13)18(32)25-14(20(34)35)6-7-15(30)31/h2-5,8,14H,6-7,9H2,1H3,(H,25,32)(H,30,31)(H,34,35)(H3,22,23,26,27,33)/p-2/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=81.4643 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 481.425 g/mol | logS: -2.85324 | SlogP: -2.6359 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0506217 | Sterimol/B1: 2.3679 | Sterimol/B2: 4.05422 | Sterimol/B3: 4.06678 | |||
| Sterimol/B4: 10.0671 | Sterimol/L: 21.0497 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.154 | Positive charged surface: 413.175 | Negative charged surface: 318.979 | Volume: 407.75 | |||
| Hydrophobic surface: 297.359 | Hydrophilic surface: 434.795 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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: 0 | ||||
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