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| SMILES: | S=C1NC(=Nc2n(cnc12)C1OC(COP(=O)([O-])[O-])C(O)C1)N |
| InChI: | InChI=1/C10H14N5O6PS/c11-10-13-8-7(9(23)14-10)12-3-15(8)6-1-4(16)5(21-6)2-20-22(17,18)19/h3-6,16H,1-2H2,(H2,17,18,19)(H3,11,13,14,23)/p-2/t4-,5+,6-/m1/s1 |
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Potential Energy Epot(MMFF94)=6.47312 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.275 g/mol | logS: -2.25387 | SlogP: -3.373 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0632822 | Sterimol/B1: 2.98317 | Sterimol/B2: 3.11998 | Sterimol/B3: 4.35704 | |||
| Sterimol/B4: 6.43971 | Sterimol/L: 16.1094 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 550.947 | Positive charged surface: 284.97 | Negative charged surface: 265.977 | Volume: 273.125 | |||
| Hydrophobic surface: 154.555 | Hydrophilic surface: 396.392 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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