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| SMILES: | O1C(CO)C(O)C([O-])C1n1cnc(/C(=N\O)/N)c1N |
| InChI: | InChI=1/C9H14N5O5/c10-7(13-18)4-8(11)14(2-12-4)9-6(17)5(16)3(1-15)19-9/h2-3,5-6,9,15-16,18H,1,11H2,(H2,10,13)/q-1/t3-,5+,6+,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.222 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 272.241 g/mol | logS: 0.22838 | SlogP: -2.295 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0636543 | Sterimol/B1: 2.5593 | Sterimol/B2: 3.31007 | Sterimol/B3: 3.8601 | |||
| Sterimol/B4: 5.18328 | Sterimol/L: 14.2011 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 446.067 | Positive charged surface: 300.691 | Negative charged surface: 145.376 | Volume: 225.125 | |||
| Hydrophobic surface: 152.903 | Hydrophilic surface: 293.164 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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