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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1ncnc2N)C |
| InChI: | InChI=1/C12H15N4O4/c1-5-2-16(11-7(5)10(13)14-4-15-11)12-9(19)8(18)6(3-17)20-12/h2,4,6,8-9,12,17-18H,3H2,1H3,(H2,13,14,15)/q-1/t6-,8+,9+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=43.8605 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 279.276 g/mol | logS: -1.53743 | SlogP: -0.53288 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104112 | Sterimol/B1: 2.34754 | Sterimol/B2: 3.69794 | Sterimol/B3: 4.30207 | |||
| Sterimol/B4: 7.68719 | Sterimol/L: 13.7873 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 476.349 | Positive charged surface: 318.759 | Negative charged surface: 151.907 | Volume: 244.5 | |||
| Hydrophobic surface: 231.592 | Hydrophilic surface: 244.757 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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