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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C1n1c2N=CNC(=O)c2nc1 |
| InChI: | InChI=1/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/p-1/t4-,5-,6+,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=55.0441 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 281.204 g/mol | logS: -1.07356 | SlogP: -3.2491 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0809017 | Sterimol/B1: 2.49359 | Sterimol/B2: 3.11785 | Sterimol/B3: 3.87909 | |||
| Sterimol/B4: 5.64947 | Sterimol/L: 12.852 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 424.839 | Positive charged surface: 244.312 | Negative charged surface: 180.527 | Volume: 214.125 | |||
| Hydrophobic surface: 137.374 | Hydrophilic surface: 287.465 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 2 | 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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