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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2NC=NC(O)c2nc1 |
| InChI: | InChI=1/C10H13N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,9-10,15-16,18H,1H2,(H,11,12)/q-1/t4-,6-,7-,9+,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=38.7889 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 269.237 g/mol | logS: 0.02287 | SlogP: -1.4315 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0763002 | Sterimol/B1: 2.20893 | Sterimol/B2: 2.73544 | Sterimol/B3: 3.68002 | |||
| Sterimol/B4: 6.46992 | Sterimol/L: 12.7727 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 439.907 | Positive charged surface: 299.922 | Negative charged surface: 139.985 | Volume: 220.5 | |||
| Hydrophobic surface: 209.316 | Hydrophilic surface: 230.591 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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