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| SMILES: | O1C(CO)C(O)C(O)C1n1c2N=CN\C(=N/N)\c2cc1 |
| InChI: | InChI=1/C11H15N5O4/c12-15-9-5-1-2-16(10(5)14-4-13-9)11-8(19)7(18)6(3-17)20-11/h1-2,4,6-8,11,17-19H,3,12H2,(H,13,14,15)/t6-,7+,8+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=132.951 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 281.272 g/mol | logS: -0.4815 | SlogP: -1.9216 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0548506 | Sterimol/B1: 2.76549 | Sterimol/B2: 3.14507 | Sterimol/B3: 3.58525 | |||
| Sterimol/B4: 6.22591 | Sterimol/L: 12.6624 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 466.439 | Positive charged surface: 323.129 | Negative charged surface: 143.31 | Volume: 239.625 | |||
| Hydrophobic surface: 157.62 | Hydrophilic surface: 308.819 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | 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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