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| SMILES: | O1C(CO)C(O)C([O-])C1N1c2ncnc(N)c2NC1=O |
| InChI: | InChI=1/C10H12N5O5/c11-7-4-8(13-2-12-7)15(10(19)14-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-17H,1H2,(H,14,19)(H2,11,12,13)/q-1/t3-,5+,6+,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=30.4105 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 282.236 g/mol | logS: -0.38293 | SlogP: -1.7121 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130026 | Sterimol/B1: 2.46172 | Sterimol/B2: 3.13273 | Sterimol/B3: 4.62328 | |||
| Sterimol/B4: 6.99177 | Sterimol/L: 12.7841 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 450.366 | Positive charged surface: 305.07 | Negative charged surface: 145.297 | Volume: 226.875 | |||
| Hydrophobic surface: 136.854 | Hydrophilic surface: 313.512 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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