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| SMILES: | P1(OC2C(CC(n3nnc4c3ncnc4N)C2O)CO1)(O)=O |
| InChI: | InChI=1/C10H13N6O5P/c11-9-6-10(13-3-12-9)16(15-14-6)5-1-4-2-20-22(18,19)21-8(4)7(5)17/h3-5,7-8,17H,1-2H2,(H,18,19)(H2,11,12,13)/t4-,5+,7+,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=25.6371 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.225 g/mol | logS: -1.05363 | SlogP: -1.7335 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105001 | Sterimol/B1: 2.37738 | Sterimol/B2: 3.40926 | Sterimol/B3: 4.5305 | |||
| Sterimol/B4: 5.63774 | Sterimol/L: 14.8675 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 497.895 | Positive charged surface: 335.011 | Negative charged surface: 162.884 | Volume: 251.375 | |||
| Hydrophobic surface: 166.664 | Hydrophilic surface: 331.231 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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Ions/Tautomers related molecules
