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| SMILES: | P(OCC1OC(n2c3nc[n+]([O-])c(N)c3nc2)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H13N5O8P/c11-8-5-9(13-3-15(8)18)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16H,1,11H2,(H2,19,20,21)/q-1/p-2/t4-,6+,7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.4678 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.199 g/mol | logS: -1.29811 | SlogP: -4.4251 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103161 | Sterimol/B1: 3.02168 | Sterimol/B2: 3.24368 | Sterimol/B3: 5.56126 | |||
| Sterimol/B4: 6.25293 | Sterimol/L: 16.3171 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 524.75 | Positive charged surface: 258.417 | Negative charged surface: 266.334 | Volume: 263.5 | |||
| Hydrophobic surface: 153.257 | Hydrophilic surface: 371.493 | |||||
| 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: 0 | ||||
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