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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1ncnc2)C(NO)=N |
| InChI: | InChI=1/C12H14N5O5/c13-10(16-21)6-2-17(11-5(6)1-14-4-15-11)12-9(20)8(19)7(3-18)22-12/h1-2,4,7-9,12,18-19,21H,3H2,(H2,13,16)/q-1/t7-,8+,9+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=62.763 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.274 g/mol | logS: -1.60109 | SlogP: -1.11933 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122148 | Sterimol/B1: 3.95036 | Sterimol/B2: 4.10149 | Sterimol/B3: 4.92587 | |||
| Sterimol/B4: 7.42184 | Sterimol/L: 13.2635 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 496.452 | Positive charged surface: 320.632 | Negative charged surface: 170.954 | Volume: 256.375 | |||
| Hydrophobic surface: 186.354 | Hydrophilic surface: 310.098 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | 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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