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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+/m0/s1 |
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Potential Energy Epot(MMFF94)=34.313 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: 0.227526 | Sterimol/B1: 2.46575 | Sterimol/B2: 3.57303 | Sterimol/B3: 5.71055 | |||
| Sterimol/B4: 6.15771 | Sterimol/L: 11.718 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 428.002 | Positive charged surface: 285.814 | Negative charged surface: 142.188 | Volume: 202.375 | |||
| Hydrophobic surface: 111.24 | Hydrophilic surface: 316.762 | |||||
| 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
