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| SMILES: | P(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(OCC)(OCC)=O |
| InChI: | InChI=1/C14H21N5O7P/c1-3-23-27(22,24-4-2)25-5-8-10(20)11(21)14(26-8)19-7-18-9-12(15)16-6-17-13(9)19/h6-8,10-11,14,20H,3-5H2,1-2H3,(H2,15,16,17)/q-1/t8-,10-,11-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=25.0632 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.324 g/mol | logS: -2.16656 | SlogP: -0.3111 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105066 | Sterimol/B1: 2.33662 | Sterimol/B2: 4.14777 | Sterimol/B3: 5.6975 | |||
| Sterimol/B4: 6.12885 | Sterimol/L: 17.9623 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.689 | Positive charged surface: 433.051 | Negative charged surface: 201.638 | Volume: 337.375 | |||
| Hydrophobic surface: 309.785 | Hydrophilic surface: 324.904 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 9 | Acid groups: 1 | 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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