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| SMILES: | P(OCC1OC(n2c3N=C(NC(=O)c3nc2)NCC)CC1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C12H18N5O7P/c1-2-13-12-15-10-9(11(19)16-12)14-5-17(10)8-3-6(18)7(24-8)4-23-25(20,21)22/h5-8,18H,2-4H2,1H3,(H2,20,21,22)(H2,13,15,16,19)/p-2/t6-,7+,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=3.27525 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.262 g/mol | logS: -1.22181 | SlogP: -3.2575 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0608827 | Sterimol/B1: 2.54092 | Sterimol/B2: 3.43814 | Sterimol/B3: 4.52325 | |||
| Sterimol/B4: 8.5692 | Sterimol/L: 16.6289 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.575 | Positive charged surface: 344.17 | Negative charged surface: 246.405 | Volume: 293.5 | |||
| Hydrophobic surface: 242.68 | Hydrophilic surface: 347.895 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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: 1 | Oprea's lead like rule: 1 | ||||
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