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| SMILES: | O1C(CO)C(O)C([O-])C1[n+]1c[nH]c(-c2[nH]ccn2)c1N |
| InChI: | InChI=1/C11H14N5O4/c12-9-6(10-13-1-2-14-10)15-4-16(9)11-8(19)7(18)5(3-17)20-11/h1-2,4-5,7-8,11,17-18H,3H2,(H3,12,13,14)/q-1/p+1/t5-,7-,8+,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=15.9387 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 281.272 g/mol | logS: -0.78565 | SlogP: -1.5803 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0374605 | Sterimol/B1: 2.82177 | Sterimol/B2: 3.51947 | Sterimol/B3: 3.78839 | |||
| Sterimol/B4: 5.08199 | Sterimol/L: 15.1808 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 479.867 | Positive charged surface: 359.49 | Negative charged surface: 120.377 | Volume: 240.625 | |||
| Hydrophobic surface: 211.103 | Hydrophilic surface: 268.764 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 3 | |||
| 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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