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| SMILES: | O1C(C(=O)NCC(O)=O)C(O)C(O)C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C12H14N6O6/c13-9-5-10(16-2-15-9)18(3-17-5)12-7(22)6(21)8(24-12)11(23)14-1-4(19)20/h2-3,6-8,12,21-22H,1H2,(H,14,23)(H,19,20)(H2,13,15,16)/t6-,7-,8+,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=93.4313 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.28 g/mol | logS: -1.33363 | SlogP: -2.676 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0530473 | Sterimol/B1: 2.98448 | Sterimol/B2: 3.64502 | Sterimol/B3: 3.96229 | |||
| Sterimol/B4: 5.60499 | Sterimol/L: 17.1915 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.758 | Positive charged surface: 374.121 | Negative charged surface: 159.637 | Volume: 272.125 | |||
| Hydrophobic surface: 145.04 | Hydrophilic surface: 388.718 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
