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| SMILES: | P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2OCc2ccccc2)CO1)(O)=O |
| InChI: | InChI=1/C17H18N5O6P/c18-15-12-16(20-8-19-15)22(9-21-12)17-14(25-6-10-4-2-1-3-5-10)13-11(27-17)7-26-29(23,24)28-13/h1-5,8-9,11,13-14,17H,6-7H2,(H,23,24)(H2,18,19,20)/t11-,13+,14+,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=60.6398 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.334 g/mol | logS: -3.5599 | SlogP: 0.6988 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103841 | Sterimol/B1: 2.75751 | Sterimol/B2: 3.41716 | Sterimol/B3: 3.98709 | |||
| Sterimol/B4: 9.77228 | Sterimol/L: 15.0889 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.17 | Positive charged surface: 405.636 | Negative charged surface: 222.534 | Volume: 346.25 | |||
| Hydrophobic surface: 349.715 | Hydrophilic surface: 278.455 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
