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| SMILES: | O1C(C(=O)NCC(=O)[O-])C(O)C([O-])C1n1c2N=CNC(=O)c2nc1 |
| InChI: | InChI=1/C12H12N5O7/c18-4(19)1-13-11(23)8-6(20)7(21)12(24-8)17-3-16-5-9(17)14-2-15-10(5)22/h2-3,6-8,12,20H,1H2,(H,13,23)(H,18,19)(H,14,15,22)/q-1/p-1/t6-,7+,8+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=71.6441 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.248 g/mol | logS: -1.31765 | SlogP: -3.6947 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0910542 | Sterimol/B1: 2.4393 | Sterimol/B2: 3.59703 | Sterimol/B3: 4.70455 | |||
| Sterimol/B4: 5.54672 | Sterimol/L: 17.1619 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 521.99 | Positive charged surface: 285.04 | Negative charged surface: 236.95 | Volume: 262.75 | |||
| Hydrophobic surface: 169.301 | Hydrophilic surface: 352.689 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
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