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| SMILES: | O1C(C(=O)NC)C(O)C(O)C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C11H14N6O4/c1-13-10(20)7-5(18)6(19)11(21-7)17-3-16-4-8(12)14-2-15-9(4)17/h2-3,5-7,11,18-19H,1H3,(H,13,20)(H2,12,14,15)/t5-,6+,7-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=90.2365 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 294.271 g/mol | logS: -1.33779 | SlogP: -2.1308 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.073432 | Sterimol/B1: 3.40035 | Sterimol/B2: 3.4719 | Sterimol/B3: 3.63848 | |||
| Sterimol/B4: 4.82378 | Sterimol/L: 14.9758 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 483.557 | Positive charged surface: 381.824 | Negative charged surface: 101.733 | Volume: 245.25 | |||
| Hydrophobic surface: 196.01 | Hydrophilic surface: 287.547 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
