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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCC)c2nc1 |
| InChI: | InChI=1/C12H16N5O4/c1-2-13-10-7-11(15-4-14-10)17(5-16-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-19H,2-3H2,1H3,(H,13,14,15)/q-1/t6-,8+,9+,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.6925 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 294.291 g/mol | logS: -1.43699 | SlogP: -0.5967 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0491601 | Sterimol/B1: 3.04592 | Sterimol/B2: 3.38455 | Sterimol/B3: 3.79273 | |||
| Sterimol/B4: 6.11 | Sterimol/L: 16.0524 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 508.806 | Positive charged surface: 375.148 | Negative charged surface: 133.658 | Volume: 257.5 | |||
| Hydrophobic surface: 271.245 | Hydrophilic surface: 237.561 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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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