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| SMILES: | P(OP(OP(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(=O)[O-])(=O)[O-] )(=O)([O-])[O-] |
| InChI: | InChI=1/C10H15N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/q-1/p-4/t4-,6-,7+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=41.3839 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 502.142 g/mol | logS: -0.68302 | SlogP: -6.8339 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0811377 | Sterimol/B1: 2.39855 | Sterimol/B2: 4.54205 | Sterimol/B3: 5.87849 | |||
| Sterimol/B4: 6.54879 | Sterimol/L: 18.2994 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.559 | Positive charged surface: 292.654 | Negative charged surface: 389.905 | Volume: 334.125 | |||
| Hydrophobic surface: 144.519 | Hydrophilic surface: 538.04 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 8 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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