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| SMILES: | Brc1cc2c(N(Cc3ccccc3)\C(=N/Nc3nc4c(ncnc4N)n3C3OC(CO)C(O)C3[O -])\C2=O)cc1 |
| InChI: | InChI=1/C25H22BrN8O5/c26-13-6-7-15-14(8-13)18(36)23(33(15)9-12-4-2-1-3-5-12)31-32-25-30-17-21(27)28-11-29-22(17)34(25)24-20(38)19(37)16(10-35)39-24/h1-8,11,16,19-20,24,35,37H,9-10H2,(H,30,32)(H2,27,28,29)/q-1/b31-23-/t16-,19-,20-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=129.277 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 594.406 g/mol | logS: -6.66 | SlogP: 2.2111 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.320724 | Sterimol/B1: 3.13538 | Sterimol/B2: 3.38001 | Sterimol/B3: 8.66545 | |||
| Sterimol/B4: 9.67641 | Sterimol/L: 18.1787 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 760.305 | Positive charged surface: 402.134 | Negative charged surface: 358.171 | Volume: 480.875 | |||
| Hydrophobic surface: 441.288 | Hydrophilic surface: 319.017 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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