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| SMILES: | P(O)(O)(=O)NC(Cc1nc[nH]c1)C(=O)[O-] |
| InChI: | InChI=1/C6H10N3O5P/c10-6(11)5(9-15(12,13)14)1-4-2-7-3-8-4/h2-3,5H,1H2,(H,7,8)(H,10,11)(H3,9,12,13,14)/p-1/t5-/m0/s1 |
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Potential Energy Epot(MMFF94)=-101.073 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 234.128 g/mol | logS: 0.53889 | SlogP: -3.31723 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0750992 | Sterimol/B1: 2.37956 | Sterimol/B2: 3.38243 | Sterimol/B3: 4.1981 | |||
| Sterimol/B4: 5.95753 | Sterimol/L: 11.2809 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 390.445 | Positive charged surface: 219.125 | Negative charged surface: 171.32 | Volume: 175.625 | |||
| Hydrophobic surface: 127.017 | Hydrophilic surface: 263.428 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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