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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c/2c1N=CN\C\2=N\N)C(=O)N |
| InChI: | InChI=1/C12H15N6O5/c13-9(22)4-1-18(11-6(4)10(17-14)15-3-16-11)12-8(21)7(20)5(2-19)23-12/h1,3,5,7-8,12,19-20H,2,14H2,(H2,13,22)(H,15,16,17)/q-1/t5-,7+,8+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=53.4294 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.289 g/mol | logS: -0.80514 | SlogP: -2.3845 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0878389 | Sterimol/B1: 4.01055 | Sterimol/B2: 4.22924 | Sterimol/B3: 4.67644 | |||
| Sterimol/B4: 6.42889 | Sterimol/L: 14.8002 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 519.556 | Positive charged surface: 350.298 | Negative charged surface: 169.258 | Volume: 267.5 | |||
| Hydrophobic surface: 154.693 | Hydrophilic surface: 364.863 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 1 | Oprea's lead like rule: 1 | ||||
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