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| SMILES: | P(OCC1OC(N2C=CC(=NC2=O)N)CC1)(OCC)(=O)[O-] |
| InChI: | InChI=1/C11H18N3O6P/c1-2-18-21(16,17)19-7-8-3-4-10(20-8)14-6-5-9(12)13-11(14)15/h5-6,8,10H,2-4,7H2,1H3,(H,16,17)(H2,12,13,15)/p-1/t8-,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=-31.2585 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 318.246 g/mol | logS: -1.41252 | SlogP: -0.7507 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0408216 | Sterimol/B1: 2.8999 | Sterimol/B2: 3.19381 | Sterimol/B3: 3.82173 | |||
| Sterimol/B4: 7.58983 | Sterimol/L: 15.3114 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 546.847 | Positive charged surface: 344.398 | Negative charged surface: 202.449 | Volume: 267 | |||
| Hydrophobic surface: 296.953 | Hydrophilic surface: 249.894 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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