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| SMILES: | O=C1NC(=Nc2n(cnc12)C(OC(\C=N/Nc1ccccc1)CO)\C=N\Nc1ccccc1)N |
| InChI: | InChI=1/C22H23N9O3/c23-22-27-20-19(21(33)28-22)24-14-31(20)18(12-26-30-16-9-5-2-6-10-16)34-17(13-32)11-25-29-15-7-3-1-4-8-15/h1-12,14,17-18,29-30,32H,13H2,(H3,23,27,28,33)/b25-11-,26-12+/t17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=120.447 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.486 g/mol | logS: -4.21884 | SlogP: 1.7401 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.234718 | Sterimol/B1: 3.72463 | Sterimol/B2: 5.96278 | Sterimol/B3: 7.53962 | |||
| Sterimol/B4: 7.88911 | Sterimol/L: 16.4767 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 777.065 | Positive charged surface: 491.166 | Negative charged surface: 285.899 | Volume: 421.125 | |||
| Hydrophobic surface: 491.853 | Hydrophilic surface: 285.212 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.