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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1NC |
| InChI: | InChI=1/C11H15N6O4/c1-13-11-16-5-8(12)14-3-15-9(5)17(11)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-19H,2H2,1H3,(H,13,16)(H2,12,14,15)/q-1/t4-,6-,7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=41.3791 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 295.279 g/mol | logS: -1.4324 | SlogP: -1.4046 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105014 | Sterimol/B1: 2.00672 | Sterimol/B2: 2.9758 | Sterimol/B3: 4.31112 | |||
| Sterimol/B4: 8.24327 | Sterimol/L: 13.7562 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 482.333 | Positive charged surface: 356.583 | Negative charged surface: 125.75 | Volume: 249.5 | |||
| Hydrophobic surface: 206.399 | Hydrophilic surface: 275.934 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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