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| SMILES: | O1C(C(O)C)C(O)C([O-])C1n1c2nc(nc(N)c2nc1)N |
| InChI: | InChI=1/C11H15N6O4/c1-3(18)7-5(19)6(20)10(21-7)17-2-14-4-8(12)15-11(13)16-9(4)17/h2-3,5-7,10,18-19H,1H3,(H4,12,13,15,16)/q-1/t3-,5+,6-,7-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=31.1013 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 295.279 g/mol | logS: -1.68403 | SlogP: -1.4756 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112818 | Sterimol/B1: 2.02224 | Sterimol/B2: 3.98739 | Sterimol/B3: 4.82779 | |||
| Sterimol/B4: 6.42005 | Sterimol/L: 14.3464 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 493.022 | Positive charged surface: 345.607 | Negative charged surface: 147.415 | Volume: 249 | |||
| Hydrophobic surface: 159.542 | Hydrophilic surface: 333.48 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 1 | ||||
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