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| SMILES: | O1C(C(=O)NCC=C)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C13H15N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h2,4-5,7-9,13,20H,1,3H2,(H,15,22)(H2,14,16,17)/q-1/t7-,8+,9-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=40.9735 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.301 g/mol | logS: -1.90554 | SlogP: -1.1364 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0476447 | Sterimol/B1: 2.1818 | Sterimol/B2: 3.42297 | Sterimol/B3: 4.66667 | |||
| Sterimol/B4: 5.73186 | Sterimol/L: 17.3632 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 543.899 | Positive charged surface: 356.436 | Negative charged surface: 187.463 | Volume: 274.625 | |||
| Hydrophobic surface: 215.807 | Hydrophilic surface: 328.092 | |||||
| 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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