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| SMILES: | O1C(CO)C(O)C(O)C1n1cnc(C=2NC(=O)C=CN=2)c1N |
| InChI: | InChI=1/C12H15N5O5/c13-10-7(11-14-2-1-6(19)16-11)15-4-17(10)12-9(21)8(20)5(3-18)22-12/h1-2,4-5,8-9,12,18,20-21H,3,13H2,(H,14,16,19)/t5-,8+,9+,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.8129 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.282 g/mol | logS: -0.68238 | SlogP: -2.4376 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.062231 | Sterimol/B1: 3.43422 | Sterimol/B2: 3.76724 | Sterimol/B3: 3.93223 | |||
| Sterimol/B4: 3.98092 | Sterimol/L: 15.8977 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 507.566 | Positive charged surface: 373.726 | Negative charged surface: 133.841 | Volume: 259.5 | |||
| Hydrophobic surface: 240.588 | Hydrophilic surface: 266.978 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | 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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