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| SMILES: | P(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(ON(C)C)(O)=O |
| InChI: | InChI=1/C12H18N6O7P/c1-17(2)25-26(21,22)23-3-6-8(19)9(20)12(24-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H,21,22)(H2,13,14,15)/q-1/t6-,8+,9+,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=37.5315 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.285 g/mol | logS: -0.93983 | SlogP: -1.8986 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0817578 | Sterimol/B1: 2.33389 | Sterimol/B2: 3.38075 | Sterimol/B3: 5.18259 | |||
| Sterimol/B4: 7.23742 | Sterimol/L: 17.8522 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.078 | Positive charged surface: 432.612 | Negative charged surface: 175.466 | Volume: 312.125 | |||
| Hydrophobic surface: 303.339 | Hydrophilic surface: 304.739 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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