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| SMILES: | Clc1cc2nc3n(nc(c3nc2cc1)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO)-c1ccc cc1 |
| InChI: | InChI=1/C24H25ClN4O8/c25-11-6-7-13-14(8-11)27-23-18(26-13)17(28-29(23)12-4-2-1-3-5-12)22(15(32)9-30)37-24-21(35)20(34)19(33)16(10-31)36-24/h1-8,15-16,19-22,24,30-35H,9-10H2/t15-,16-,19+,20+,21+,22+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=199.996 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 532.937 g/mol | logS: -3.85091 | SlogP: -0.0716 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.245304 | Sterimol/B1: 2.69032 | Sterimol/B2: 4.00184 | Sterimol/B3: 7.46563 | |||
| Sterimol/B4: 11.7005 | Sterimol/L: 15.7108 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 795.991 | Positive charged surface: 488.121 | Negative charged surface: 307.87 | Volume: 453.75 | |||
| Hydrophobic surface: 520.358 | Hydrophilic surface: 275.633 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 11 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.