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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2c(nc1)ncnc2NC |
| InChI: | InChI=1/C11H14N5O4/c1-12-9-6-10(14-3-13-9)15-4-16(6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)/q-1/t5-,7+,8+,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=24.3681 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 280.264 g/mol | logS: -1.10978 | SlogP: -0.9868 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0943254 | Sterimol/B1: 2.5223 | Sterimol/B2: 2.74587 | Sterimol/B3: 4.03128 | |||
| Sterimol/B4: 6.93043 | Sterimol/L: 12.7306 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 447.936 | Positive charged surface: 331.065 | Negative charged surface: 116.87 | Volume: 237.125 | |||
| Hydrophobic surface: 247.745 | Hydrophilic surface: 200.191 | |||||
| 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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