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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(nc(OCC)c2nc1)N |
| InChI: | InChI=1/C12H16N5O5/c1-2-21-10-6-9(15-12(13)16-10)17(4-14-6)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-19H,2-3H2,1H3,(H2,13,15,16)/q-1/t5-,7-,8-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=30.7308 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 310.29 g/mol | logS: -2.01353 | SlogP: -1.0476 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0494614 | Sterimol/B1: 2.45178 | Sterimol/B2: 3.63597 | Sterimol/B3: 3.76547 | |||
| Sterimol/B4: 6.94462 | Sterimol/L: 15.8501 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 525.86 | Positive charged surface: 371.994 | Negative charged surface: 153.867 | Volume: 263.875 | |||
| Hydrophobic surface: 243.496 | Hydrophilic surface: 282.364 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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