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| SMILES: | P(OCC1OCC(N2C=CC(=NC2=O)N)CC1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H16N3O7P/c11-9-1-2-13(10(15)12-9)6-3-7(14)8(19-4-6)5-20-21(16,17)18/h1-2,6-8,14H,3-5H2,(H2,11,12,15)(H2,16,17,18)/p-2/t6-,7+,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=20.582 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.21 g/mol | logS: -0.52661 | SlogP: -3.4136 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.076148 | Sterimol/B1: 2.48156 | Sterimol/B2: 3.32757 | Sterimol/B3: 5.03885 | |||
| Sterimol/B4: 5.14488 | Sterimol/L: 16.4995 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 510.875 | Positive charged surface: 277.432 | Negative charged surface: 233.443 | Volume: 250 | |||
| Hydrophobic surface: 192.247 | Hydrophilic surface: 318.628 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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