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| SMILES: | Brc1nc2c(ncnc2N)n1C1OC2C(OP(OC2)(=O)[O-])C1O |
| InChI: | InChI=1/C10H11BrN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/p-1/t3-,5-,6-,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=22.7717 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.097 g/mol | logS: -3.21047 | SlogP: -1.6616 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0851476 | Sterimol/B1: 2.52917 | Sterimol/B2: 3.50511 | Sterimol/B3: 3.59875 | |||
| Sterimol/B4: 8.25407 | Sterimol/L: 14.6711 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 509.727 | Positive charged surface: 268.375 | Negative charged surface: 241.352 | Volume: 271.25 | |||
| Hydrophobic surface: 204.375 | Hydrophilic surface: 305.352 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 2 | 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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