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| SMILES: | Clc1ccc(cc1)\C=N\N=C\1/Nc2c(ncnc2N)N/1C1OC(CO)C(O)C1O |
| InChI: | InChI=1/C17H18ClN7O4/c18-9-3-1-8(2-4-9)5-22-24-17-23-11-14(19)20-7-21-15(11)25(17)16-13(28)12(27)10(6-26)29-16/h1-5,7,10,12-13,16,26-28H,6H2,(H,23,24)(H2,19,20,21)/b22-5+/t10-,12-,13-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=117.246 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.829 g/mol | logS: -3.14761 | SlogP: -0.2268 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0207016 | Sterimol/B1: 2.81971 | Sterimol/B2: 3.41207 | Sterimol/B3: 3.43025 | |||
| Sterimol/B4: 9.28526 | Sterimol/L: 19.5163 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.15 | Positive charged surface: 449.169 | Negative charged surface: 216.981 | Volume: 354.125 | |||
| Hydrophobic surface: 355.695 | Hydrophilic surface: 310.455 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.