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| SMILES: | O1C(CO)C(O)C(O)C1N1NC(=C2C1=NC(=NC2=O)N)c1ccccc1 |
| InChI: | InChI=1/C16H17N5O5/c17-16-18-13-9(14(25)19-16)10(7-4-2-1-3-5-7)20-21(13)15-12(24)11(23)8(6-22)26-15/h1-5,8,11-12,15,20,22-24H,6H2,(H2,17,19,25)/t8-,11-,12-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=99.9305 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 359.342 g/mol | logS: -2.47691 | SlogP: -2.0897 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129439 | Sterimol/B1: 2.7976 | Sterimol/B2: 4.48536 | Sterimol/B3: 4.65709 | |||
| Sterimol/B4: 9.7684 | Sterimol/L: 14.4198 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 594.924 | Positive charged surface: 395.361 | Negative charged surface: 199.562 | Volume: 307 | |||
| Hydrophobic surface: 275.167 | Hydrophilic surface: 319.757 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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: 1 | ||||
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Ions/Tautomers related molecules
