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| SMILES: | P(OCC1OC(n2c3ncnc(NCC=C(C)C)c3nc2)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C15H22N5O7P/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/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/p-2/t9-,11+,12-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=14.1311 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.327 g/mol | logS: -2.12591 | SlogP: -2.3058 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0375078 | Sterimol/B1: 2.11054 | Sterimol/B2: 3.4026 | Sterimol/B3: 4.92611 | |||
| Sterimol/B4: 6.07513 | Sterimol/L: 20.721 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.086 | Positive charged surface: 416.331 | Negative charged surface: 228.755 | Volume: 339.625 | |||
| Hydrophobic surface: 366.843 | Hydrophilic surface: 278.243 | |||||
| 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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