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| SMILES: | O1C(CO)C(O)C(O)C1N1N=CC(=NC1=O)NCC(=O)N |
| InChI: | InChI=1/C10H15N5O6/c11-5(17)1-12-6-2-13-15(10(20)14-6)9-8(19)7(18)4(3-16)21-9/h2,4,7-9,16,18-19H,1,3H2,(H2,11,17)(H,12,14,20)/t4-,7+,8+,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=127.647 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.259 g/mol | logS: -0.21165 | SlogP: -3.6798 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0704386 | Sterimol/B1: 2.51671 | Sterimol/B2: 3.33961 | Sterimol/B3: 4.74032 | |||
| Sterimol/B4: 5.16554 | Sterimol/L: 16.3891 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 508.461 | Positive charged surface: 380.602 | Negative charged surface: 127.859 | Volume: 243.25 | |||
| Hydrophobic surface: 159.507 | Hydrophilic surface: 348.954 | |||||
| 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.