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| SMILES: | P(OCC1OC(n2c3ncnc(NCc4ccccc4)c3nc2)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C17H19N5O7P/c23-13-11(7-28-30(25,26)27)29-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23H,6-7H2,(H,18,19,20)(H2,25,26,27)/q-1/p-2/t11-,13-,14-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=72.2439 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 434.325 g/mol | logS: -2.8083 | SlogP: -1.3672 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.068821 | Sterimol/B1: 2.84482 | Sterimol/B2: 4.89578 | Sterimol/B3: 5.46103 | |||
| Sterimol/B4: 6.12042 | Sterimol/L: 20.4108 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.173 | Positive charged surface: 371.316 | Negative charged surface: 303.858 | Volume: 356.625 | |||
| Hydrophobic surface: 368.624 | Hydrophilic surface: 306.549 | |||||
| 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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