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| SMILES: | P(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(OC(=O)C([NH3+])CC(=O)[ O-])(O)=O |
| InChI: | InChI=1/C14H18N6O10P/c15-5(1-7(21)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-6,9-10,13,23H,1-2,15H2,(H,21,22)(H,26,27)(H2,16,17,18)/q-1/t5-,6+,9-,10-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=-38.7755 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.304 g/mol | logS: -1.23767 | SlogP: -5.0981 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0526265 | Sterimol/B1: 2.36247 | Sterimol/B2: 5.00215 | Sterimol/B3: 5.06323 | |||
| Sterimol/B4: 7.09087 | Sterimol/L: 17.7458 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.015 | Positive charged surface: 422.519 | Negative charged surface: 254.496 | Volume: 351 | |||
| Hydrophobic surface: 194.228 | Hydrophilic surface: 482.787 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 3 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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