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| SMILES: | OC(=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)/t4-,6+/m1/s1 |
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Potential Energy Epot(MMFF94)=34.4221 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 251.202 g/mol | logS: -1.26796 | SlogP: -1.2467 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.227375 | Sterimol/B1: 2.46409 | Sterimol/B2: 3.5707 | Sterimol/B3: 5.71247 | |||
| Sterimol/B4: 6.15327 | Sterimol/L: 11.7172 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 425.834 | Positive charged surface: 285.172 | Negative charged surface: 140.662 | Volume: 202 | |||
| Hydrophobic surface: 110.135 | Hydrophilic surface: 315.699 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | 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: 1 | ||||
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Ions/Tautomers related molecules
