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| SMILES: | O1C(CCC(=O)[O-])C(O)C([O-])C1n1c2N=CNC(=O)c2nc1 |
| InChI: | InChI=1/C12H13N4O6/c17-6(18)2-1-5-8(19)9(20)12(22-5)16-4-15-7-10(16)13-3-14-11(7)21/h3-5,8-9,12,19H,1-2H2,(H,17,18)(H,13,14,21)/q-1/p-1/t5-,8+,9+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=54.8253 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.25 g/mol | logS: -1.22877 | SlogP: -2.0307 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100018 | Sterimol/B1: 2.31041 | Sterimol/B2: 4.60351 | Sterimol/B3: 4.97131 | |||
| Sterimol/B4: 4.99587 | Sterimol/L: 15.1818 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 496.962 | Positive charged surface: 289.451 | Negative charged surface: 207.512 | Volume: 250.625 | |||
| Hydrophobic surface: 190.002 | Hydrophilic surface: 306.96 | |||||
| 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: 1 | ||||
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