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| SMILES: | Ic1cc(ccc1)CNc1nc(Cl)nc2n(cnc12)C1OC(C(=O)NC)C(O)C1[O-] |
| InChI: | InChI=1/C18H17ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27H,6H2,1H3,(H,21,29)(H,22,24,25)/q-1/t11-,12-,13-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=64.3837 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 543.729 g/mol | logS: -5.58034 | SlogP: 1.8617 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.048572 | Sterimol/B1: 2.75515 | Sterimol/B2: 4.18255 | Sterimol/B3: 4.4859 | |||
| Sterimol/B4: 10.3375 | Sterimol/L: 18.0268 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.102 | Positive charged surface: 365.132 | Negative charged surface: 349.97 | Volume: 391.5 | |||
| Hydrophobic surface: 516.878 | Hydrophilic surface: 198.224 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | 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: 0 | ||||
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