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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(NCc2cnc(nc2N)N)cc1 |
| InChI: | InChI=1/C17H20N6O5/c18-14-10(8-21-17(19)23-14)7-20-11-3-1-9(2-4-11)15(26)22-12(16(27)28)5-6-13(24)25/h1-4,8,12,20H,5-7H2,(H,22,26)(H,24,25)(H,27,28)(H4,18,19,21,23)/p-2/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=30.5486 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.368 g/mol | logS: -2.94926 | SlogP: -2.1021 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.050459 | Sterimol/B1: 2.47495 | Sterimol/B2: 4.01596 | Sterimol/B3: 5.59929 | |||
| Sterimol/B4: 6.08709 | Sterimol/L: 19.246 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.621 | Positive charged surface: 379.401 | Negative charged surface: 268.22 | Volume: 341.75 | |||
| Hydrophobic surface: 246.489 | Hydrophilic surface: 401.132 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | 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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