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| SMILES: | O1C(CO)C(O)C([O-])C1n1cnc(C(=O)N)c1NC=O |
| InChI: | InChI=1/C10H13N4O6/c11-8(19)5-9(13-3-16)14(2-12-5)10-7(18)6(17)4(1-15)20-10/h2-4,6-7,10,15,17H,1H2,(H2,11,19)(H,13,16)/q-1/t4-,6+,7+,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.9777 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 285.236 g/mol | logS: -0.33389 | SlogP: -2.3045 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0845174 | Sterimol/B1: 2.50484 | Sterimol/B2: 3.25988 | Sterimol/B3: 4.00109 | |||
| Sterimol/B4: 6.69732 | Sterimol/L: 13.3824 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 452.43 | Positive charged surface: 299.635 | Negative charged surface: 152.795 | Volume: 230.875 | |||
| Hydrophobic surface: 167.902 | Hydrophilic surface: 284.528 | |||||
| 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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