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| SMILES: | O1C(CO)C(O)C([O-])C1n1ncc2c1N=C(NC2=O)N |
| InChI: | InChI=1/C10H12N5O5/c11-10-13-7-3(8(19)14-10)1-12-15(7)9-6(18)5(17)4(2-16)20-9/h1,4-6,9,16-17H,2H2,(H3,11,13,14,19)/q-1/t4-,5+,6+,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=24.8832 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 282.236 g/mol | logS: -0.41608 | SlogP: -2.2821 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108216 | Sterimol/B1: 2.56203 | Sterimol/B2: 3.70995 | Sterimol/B3: 4.05798 | |||
| Sterimol/B4: 6.70641 | Sterimol/L: 13.1462 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 459.256 | Positive charged surface: 300.071 | Negative charged surface: 159.185 | Volume: 224.875 | |||
| Hydrophobic surface: 168.51 | Hydrophilic surface: 290.746 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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