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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=CN\C(=N/N)\c2cc1 |
| InChI: | InChI=1/C11H14N5O4/c12-15-9-5-1-2-16(10(5)14-4-13-9)11-8(19)7(18)6(3-17)20-11/h1-2,4,6-8,11,17-18H,3,12H2,(H,13,14,15)/q-1/t6-,7+,8+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=64.5211 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 280.264 g/mol | logS: -0.55302 | SlogP: -1.4834 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0910831 | Sterimol/B1: 2.37679 | Sterimol/B2: 3.43245 | Sterimol/B3: 4.17015 | |||
| Sterimol/B4: 6.30351 | Sterimol/L: 13.9417 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 469.893 | Positive charged surface: 305.64 | Negative charged surface: 164.253 | Volume: 238 | |||
| Hydrophobic surface: 185.621 | Hydrophilic surface: 284.272 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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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