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| SMILES: | O1C(CO)C(O)C([O-])C1n1nnc2c1N=C(NC2=O)N |
| InChI: | InChI=1/C9H11N6O5/c10-9-11-6-3(7(19)12-9)13-14-15(6)8-5(18)4(17)2(1-16)20-8/h2,4-5,8,16-17H,1H2,(H3,10,11,12,19)/q-1/t2-,4+,5-,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=41.7008 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 283.224 g/mol | logS: -0.08926 | SlogP: -2.8871 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.065295 | Sterimol/B1: 2.39777 | Sterimol/B2: 4.18006 | Sterimol/B3: 4.51303 | |||
| Sterimol/B4: 5.11104 | Sterimol/L: 13.2562 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 461.18 | Positive charged surface: 274.747 | Negative charged surface: 186.432 | Volume: 220.625 | |||
| Hydrophobic surface: 127.63 | Hydrophilic surface: 333.55 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 1 | Oprea's lead like rule: 1 | ||||
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