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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C3N(C=C(N3)C)C(=O)c2nc1 |
| InChI: | InChI=1/C13H14N5O5/c1-5-2-17-11(22)7-10(16-13(17)15-5)18(4-14-7)12-9(21)8(20)6(3-19)23-12/h2,4,6,8-9,12,19-20H,3H2,1H3,(H,15,16)/q-1/t6-,8-,9-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.7222 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.285 g/mol | logS: -1.01952 | SlogP: -1.0639 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0492437 | Sterimol/B1: 3.15886 | Sterimol/B2: 3.43654 | Sterimol/B3: 4.40487 | |||
| Sterimol/B4: 6.06879 | Sterimol/L: 15.9168 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 510.965 | Positive charged surface: 300.673 | Negative charged surface: 210.292 | Volume: 265.625 | |||
| Hydrophobic surface: 270.762 | Hydrophilic surface: 240.203 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | 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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