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| SMILES: | P(OC1C2OC3=NC(=N)C=CN3C2OC1CO)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H12N3O7P/c10-5-1-2-12-8-7(18-9(12)11-5)6(4(3-13)17-8)19-20(14,15)16/h1-2,4,6-8,10,13H,3H2,(H2,14,15,16)/p-2/b10-5-/t4-,6+,7-,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=19.9816 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 303.167 g/mol | logS: -0.68478 | SlogP: -3.59133 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.072697 | Sterimol/B1: 2.48203 | Sterimol/B2: 2.70002 | Sterimol/B3: 4.03191 | |||
| Sterimol/B4: 6.88942 | Sterimol/L: 13.6913 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 455.023 | Positive charged surface: 213.793 | Negative charged surface: 241.23 | Volume: 222.875 | |||
| Hydrophobic surface: 167.011 | Hydrophilic surface: 288.012 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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