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| SMILES: | O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)C(=O)NC |
| InChI: | InChI=1/C13H17N5O5/c1-15-12(22)5-2-18(11-7(5)10(14)16-4-17-11)13-9(21)8(20)6(3-19)23-13/h2,4,6,8-9,13,19-21H,3H2,1H3,(H,15,22)(H2,14,16,17)/t6-,8+,9+,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=77.3995 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.309 g/mol | logS: -1.45157 | SlogP: -1.9199 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0968082 | Sterimol/B1: 2.33257 | Sterimol/B2: 3.75984 | Sterimol/B3: 4.17581 | |||
| Sterimol/B4: 10.0373 | Sterimol/L: 13.4287 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 536.734 | Positive charged surface: 425.59 | Negative charged surface: 106.261 | Volume: 278.625 | |||
| Hydrophobic surface: 238.631 | Hydrophilic surface: 298.103 | |||||
| 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: no related molecules available.