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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1N=CN(N)C2=N)C(=O)N |
| InChI: | InChI=1/C12H15N6O5/c13-9-6-4(10(14)22)1-17(11(6)16-3-18(9)15)12-8(21)7(20)5(2-19)23-12/h1,3,5,7-8,12-13,19-20H,2,15H2,(H2,14,22)/q-1/b13-9+/t5-,7+,8+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=58.2415 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.289 g/mol | logS: -0.80514 | SlogP: -2.09333 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106282 | Sterimol/B1: 4.30621 | Sterimol/B2: 4.60596 | Sterimol/B3: 4.64419 | |||
| Sterimol/B4: 6.55748 | Sterimol/L: 13.8566 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 506.951 | Positive charged surface: 314.124 | Negative charged surface: 192.827 | Volume: 265.25 | |||
| Hydrophobic surface: 152.085 | Hydrophilic surface: 354.866 | |||||
| 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: 1 | Oprea's lead like rule: 1 | ||||
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