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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1NC)N |
| InChI: | InChI=1/C11H15N6O5/c1-13-11-14-4-7(15-10(12)16-8(4)21)17(11)9-6(20)5(19)3(2-18)22-9/h3,5-6,9,18-19H,2H2,1H3,(H,13,14)(H3,12,15,16,21)/q-1/t3-,5+,6-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=21.7558 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 311.278 g/mol | logS: -1.13538 | SlogP: -2.2404 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125236 | Sterimol/B1: 2.07854 | Sterimol/B2: 4.00899 | Sterimol/B3: 4.27175 | |||
| Sterimol/B4: 7.92963 | Sterimol/L: 13.3715 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 497.652 | Positive charged surface: 348.646 | Negative charged surface: 149.006 | Volume: 255.125 | |||
| Hydrophobic surface: 197.452 | Hydrophilic surface: 300.2 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 1 | Oprea's lead like rule: 1 | ||||
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