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| SMILES: | P(OCC1OC(n2c3ncnc(NCc4occc4)c3nc2)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C15H17N5O8P/c21-11-9(5-27-29(23,24)25)28-15(12(11)22)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-26-8/h1-3,6-7,9,11-12,15,21H,4-5H2,(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)=63.8208 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.286 g/mol | logS: -2.55987 | SlogP: -1.7742 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.050951 | Sterimol/B1: 3.18159 | Sterimol/B2: 4.16668 | Sterimol/B3: 4.54944 | |||
| Sterimol/B4: 7.39619 | Sterimol/L: 20.2284 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.804 | Positive charged surface: 332.06 | Negative charged surface: 316.744 | Volume: 335.375 | |||
| Hydrophobic surface: 322.629 | Hydrophilic surface: 326.175 | |||||
| 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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