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| SMILES: | OC1C(NC(CO)C1O)c1c2NC=NC(=O)c2[nH]c1 |
| InChI: | InChI=1/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=63.0206 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 266.257 g/mol | logS: 0.03441 | SlogP: -1.5688 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0900945 | Sterimol/B1: 2.51039 | Sterimol/B2: 2.73325 | Sterimol/B3: 3.59535 | |||
| Sterimol/B4: 6.2646 | Sterimol/L: 13.169 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 452.736 | Positive charged surface: 311.849 | Negative charged surface: 140.887 | Volume: 226.25 | |||
| Hydrophobic surface: 139.998 | Hydrophilic surface: 312.738 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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: 1 | ||||
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Ions/Tautomers related molecules
