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| SMILES: | O1C(CO)C(O)C([O-])C1N1C=2N=C(N)N(N)C(=O)C=2N(C)C1=O |
| InChI: | InChI=1/C11H15N6O6/c1-15-4-7(14-10(12)17(13)8(4)21)16(11(15)22)9-6(20)5(19)3(2-18)23-9/h3,5-6,9,18-19H,2,13H2,1H3,(H2,12,14)/q-1/t3-,5+,6+,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=49.8422 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.277 g/mol | logS: -0.60081 | SlogP: -3.5693 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124323 | Sterimol/B1: 2.52588 | Sterimol/B2: 3.75004 | Sterimol/B3: 4.84418 | |||
| Sterimol/B4: 8.13925 | Sterimol/L: 12.4232 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 498.298 | Positive charged surface: 344.084 | Negative charged surface: 154.215 | Volume: 262.625 | |||
| Hydrophobic surface: 178.718 | Hydrophilic surface: 319.58 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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: 0 | ||||
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