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| SMILES: | O=C1NC(=NC=2NCC3N(C1=2)C(=N)N(C3)c1ccc(cc1)C(=O)NC(CCC(=O)[O -])C(=O)[O-])N |
| InChI: | InChI=1/C20H22N8O6/c21-19-25-15-14(17(32)26-19)28-11(7-23-15)8-27(20(28)22)10-3-1-9(2-4-10)16(31)24-12(18(33)34)5-6-13(29)30/h1-4,11-12,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/b22-20+/t11-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=67.3298 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 468.43 g/mol | logS: -3.66757 | SlogP: -4.29283 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0594648 | Sterimol/B1: 3.22421 | Sterimol/B2: 4.69308 | Sterimol/B3: 5.13782 | |||
| Sterimol/B4: 5.61924 | Sterimol/L: 20.0905 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.892 | Positive charged surface: 430.695 | Negative charged surface: 278.197 | Volume: 396.125 | |||
| Hydrophobic surface: 256.323 | Hydrophilic surface: 452.569 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 1 | Oprea's lead like rule: 0 | ||||
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