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| SMILES: | O1C(CO)C(O)C(O)C1n1c2NC=NC(=O)c2nc1CC(=O)N |
| InChI: | InChI=1/C12H15N5O6/c13-5(19)1-6-16-7-10(14-3-15-11(7)22)17(6)12-9(21)8(20)4(2-18)23-12/h3-4,8-9,12,18,20-21H,1-2H2,(H2,13,19)(H,14,15,22)/t4-,8+,9+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=128.476 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 325.281 g/mol | logS: -0.76014 | SlogP: -2.78813 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107325 | Sterimol/B1: 3.1425 | Sterimol/B2: 3.7225 | Sterimol/B3: 3.90034 | |||
| Sterimol/B4: 7.95342 | Sterimol/L: 12.8097 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 485.377 | Positive charged surface: 332.416 | Negative charged surface: 152.961 | Volume: 261 | |||
| Hydrophobic surface: 143.156 | Hydrophilic surface: 342.221 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | 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
