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| SMILES: | Clc1ccc(cc1)CN\1c2c(cccc2)C(=O)/C/1=N\Nc1nc2c(ncnc2N)n1C1OC( CO)C(O)C1[O-] |
| InChI: | InChI=1/C25H22ClN8O5/c26-13-7-5-12(6-8-13)9-33-15-4-2-1-3-14(15)18(36)23(33)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)=131.482 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 549.955 g/mol | logS: -6.3039 | SlogP: 2.102 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.31621 | Sterimol/B1: 3.61037 | Sterimol/B2: 5.40615 | Sterimol/B3: 6.97821 | |||
| Sterimol/B4: 8.90928 | Sterimol/L: 17.2732 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 756.099 | Positive charged surface: 408.722 | Negative charged surface: 347.377 | Volume: 467.75 | |||
| Hydrophobic surface: 431.039 | Hydrophilic surface: 325.06 | |||||
| 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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