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| SMILES: | O1C(C(=O)[O-])C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C10H10N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16H,(H,18,19)(H2,11,12,13)/q-1/p-1/t4-,5-,6+,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=68.5229 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 279.212 g/mol | logS: -1.49303 | SlogP: -2.6887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0841135 | Sterimol/B1: 2.58422 | Sterimol/B2: 3.85353 | Sterimol/B3: 3.89848 | |||
| Sterimol/B4: 5.55287 | Sterimol/L: 13.2152 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 437.581 | Positive charged surface: 258.705 | Negative charged surface: 178.876 | Volume: 217.75 | |||
| Hydrophobic surface: 128.041 | Hydrophilic surface: 309.54 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | 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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