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| SMILES: | P(OCC1OC(n2c3c(nc2)cc2c(ncnc2N)c3)CC1)(=O)([O-])[O-] |
| InChI: | InChI=1/C14H16N5O5P/c15-14-9-3-11-12(4-10(9)16-6-17-14)19(7-18-11)13-2-1-8(24-13)5-23-25(20,21)22/h3-4,6-8,13H,1-2,5H2,(H2,15,16,17)(H2,20,21,22)/p-2/t8-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=20.7034 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.27 g/mol | logS: -2.7841 | SlogP: -0.8901 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0342039 | Sterimol/B1: 2.94791 | Sterimol/B2: 3.54029 | Sterimol/B3: 3.77516 | |||
| Sterimol/B4: 6.17524 | Sterimol/L: 18.132 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 551.917 | Positive charged surface: 319.016 | Negative charged surface: 228.544 | Volume: 294.875 | |||
| Hydrophobic surface: 243.813 | Hydrophilic surface: 308.104 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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