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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2NC(=O)N=C(N)c2nc1 |
| InChI: | InChI=1/C10H12N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-17H,1H2,(H3,11,13,14,19)/q-1/t3-,5-,6-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=31.5555 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 282.236 g/mol | logS: -0.73718 | SlogP: -1.7209 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0621595 | Sterimol/B1: 2.37602 | Sterimol/B2: 2.6708 | Sterimol/B3: 3.74364 | |||
| Sterimol/B4: 6.64962 | Sterimol/L: 13.2044 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 445.32 | Positive charged surface: 284.865 | Negative charged surface: 160.454 | Volume: 226 | |||
| Hydrophobic surface: 165.575 | Hydrophilic surface: 279.745 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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