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| SMILES: | Clc1nc(N)c2NCN(c2n1)C1OC(CO)C(O)C1F |
| InChI: | InChI=1/C10H13ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h3-4,6,9,14,18-19H,1-2H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1 |
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Potential Energy Epot(MMFF94)=148.384 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 305.697 g/mol | logS: -1.6362 | SlogP: -0.2623 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0874551 | Sterimol/B1: 2.03759 | Sterimol/B2: 2.52173 | Sterimol/B3: 4.22449 | |||
| Sterimol/B4: 7.53747 | Sterimol/L: 13.61 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 490.401 | Positive charged surface: 311.546 | Negative charged surface: 178.855 | Volume: 240.5 | |||
| Hydrophobic surface: 206.477 | Hydrophilic surface: 283.924 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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