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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N/C(/N=C(N)c2nc1)=N\N |
| InChI: | InChI=1/C10H14N7O4/c11-7-4-8(15-10(14-7)16-12)17(2-13-4)9-6(20)5(19)3(1-18)21-9/h2-3,5-6,9,18-19H,1,12H2,(H3,11,14,15,16)/q-1/t3-,5+,6-,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=55.9339 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 296.267 g/mol | logS: -0.91787 | SlogP: -2.6112 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0678237 | Sterimol/B1: 2.17165 | Sterimol/B2: 3.22508 | Sterimol/B3: 3.54093 | |||
| Sterimol/B4: 6.87572 | Sterimol/L: 13.4537 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 472.176 | Positive charged surface: 325.39 | Negative charged surface: 146.787 | Volume: 240 | |||
| Hydrophobic surface: 160.949 | Hydrophilic surface: 311.227 | |||||
| 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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