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| SMILES: | P(OCC1OC(n2c3ncnc(NCC=C(C)C)c3nc2)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C15H21N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/q-1/p-2/t9-,11+,12+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=51.2853 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.319 g/mol | logS: -2.19743 | SlogP: -1.8676 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0488335 | Sterimol/B1: 2.26599 | Sterimol/B2: 4.92195 | Sterimol/B3: 5.7988 | |||
| Sterimol/B4: 5.85225 | Sterimol/L: 19.444 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.437 | Positive charged surface: 383.663 | Negative charged surface: 267.774 | Volume: 340.625 | |||
| Hydrophobic surface: 335.049 | Hydrophilic surface: 316.388 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 4 | 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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