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| SMILES: | O1C2C(OC(CC2O)C(=O)[O-])C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C13H14N5O6/c14-10-6-11(16-2-15-10)18(3-17-6)12-7(20)9-8(24-12)4(19)1-5(23-9)13(21)22/h2-5,7-9,12,19H,1H2,(H,21,22)(H2,14,15,16)/q-1/p-1/t4-,5+,7+,8+,9+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=97.3281 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.276 g/mol | logS: -1.98628 | SlogP: -2.5312 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0928521 | Sterimol/B1: 3.34402 | Sterimol/B2: 3.59309 | Sterimol/B3: 4.22147 | |||
| Sterimol/B4: 6.60324 | Sterimol/L: 13.8147 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 501.381 | Positive charged surface: 309.371 | Negative charged surface: 192.01 | Volume: 267.75 | |||
| Hydrophobic surface: 165.378 | Hydrophilic surface: 336.003 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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