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| SMILES: | O1C(CO)C(O)C(O)C1N1C=2N=C(NC(=O)C=2N(C)C1=O)N |
| InChI: | InChI=1/C11H15N5O6/c1-15-4-7(13-10(12)14-8(4)20)16(11(15)21)9-6(19)5(18)3(2-17)22-9/h3,5-6,9,17-19H,2H2,1H3,(H3,12,13,14,20)/t3-,5+,6+,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=58.1148 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.27 g/mol | logS: -0.54936 | SlogP: -3.5936 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0804809 | Sterimol/B1: 2.82661 | Sterimol/B2: 2.93467 | Sterimol/B3: 3.95022 | |||
| Sterimol/B4: 7.92525 | Sterimol/L: 11.758 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 473.392 | Positive charged surface: 362.397 | Negative charged surface: 110.995 | Volume: 252 | |||
| Hydrophobic surface: 167.355 | Hydrophilic surface: 306.037 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
