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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/p-1/t4-,5-,6+,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=54.7758 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 280.22 g/mol | logS: -1.42151 | SlogP: -3.1269 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0762829 | Sterimol/B1: 2.53664 | Sterimol/B2: 3.18306 | Sterimol/B3: 4.0307 | |||
| Sterimol/B4: 5.99447 | Sterimol/L: 13.6413 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 435.243 | Positive charged surface: 275.83 | Negative charged surface: 159.413 | Volume: 219 | |||
| Hydrophobic surface: 128.641 | Hydrophilic surface: 306.602 | |||||
| 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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