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| SMILES: | S=C1N=CNc2n(cnc12)C1OC(CO)C(O)C1OP(=O)([O-])[O-] |
| InChI: | InChI=1/C10H13N4O7PS/c15-1-4-6(16)7(21-22(17,18)19)10(20-4)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/p-2/t4-,6+,7+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=8.60585 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.259 g/mol | logS: -1.79863 | SlogP: -3.4978 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0750198 | Sterimol/B1: 2.99291 | Sterimol/B2: 3.50145 | Sterimol/B3: 5.87405 | |||
| Sterimol/B4: 6.03856 | Sterimol/L: 13.2324 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 494.232 | Positive charged surface: 246.492 | Negative charged surface: 247.74 | Volume: 264 | |||
| Hydrophobic surface: 166.518 | Hydrophilic surface: 327.714 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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