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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2NC=3N(N=CC(O)N=3)C(=O)c2nc1 |
| InChI: | InChI=1/C12H13N6O6/c19-2-4-7(21)8(22)11(24-4)17-3-13-6-9(17)16-12-15-5(20)1-14-18(12)10(6)23/h1,3-5,7-8,11,19-21H,2H2,(H,15,16)/q-1/t4-,5+,7+,8+,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=81.3931 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.272 g/mol | logS: -0.59147 | SlogP: -2.4302 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0762339 | Sterimol/B1: 2.97122 | Sterimol/B2: 3.17082 | Sterimol/B3: 4.03191 | |||
| Sterimol/B4: 6.4953 | Sterimol/L: 14.8938 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 491.992 | Positive charged surface: 314.174 | Negative charged surface: 177.818 | Volume: 265.375 | |||
| Hydrophobic surface: 214.064 | Hydrophilic surface: 277.928 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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