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| SMILES: | FC1C([O-])C(OC1CO)n1c2N=C(NC(=O)c2nc1)N |
| InChI: | InChI=1/C10H11FN5O4/c11-4-3(1-17)20-9(6(4)18)16-2-13-5-7(16)14-10(12)15-8(5)19/h2-4,6,9,17H,1H2,(H3,12,14,15,19)/q-1/t3-,4-,6-,9-/m1/s1 |
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Potential Energy Epot(MMFF94)=36.3167 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 284.227 g/mol | logS: -1.26341 | SlogP: -0.885 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.080878 | Sterimol/B1: 2.83512 | Sterimol/B2: 3.15917 | Sterimol/B3: 3.726 | |||
| Sterimol/B4: 6.56908 | Sterimol/L: 13.2704 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 454.069 | Positive charged surface: 273.032 | Negative charged surface: 181.037 | Volume: 222.5 | |||
| Hydrophobic surface: 145.337 | Hydrophilic surface: 308.732 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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