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| SMILES: | O=C([O-])C(NC1=NC=NC2=NC=NC12)CC(=O)[O-] |
| InChI: | InChI=1/C9H9N5O4/c15-5(16)1-4(9(17)18)14-8-6-7(11-2-10-6)12-3-13-8/h2-4,6H,1H2,(H,15,16)(H,17,18)(H,10,11,12,13,14)/p-2/t4-,6-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.777 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 249.186 g/mol | logS: -1.78886 | SlogP: -3.9161 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.186417 | Sterimol/B1: 2.78342 | Sterimol/B2: 3.18368 | Sterimol/B3: 4.20448 | |||
| Sterimol/B4: 5.95482 | Sterimol/L: 11.2677 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 411.601 | Positive charged surface: 218.078 | Negative charged surface: 193.522 | Volume: 198.375 | |||
| Hydrophobic surface: 106.543 | Hydrophilic surface: 305.058 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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