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| SMILES: | FC1C([O-])C(OC1n1c2nc(nc(N)c2nc1)N)CO |
| InChI: | InChI=1/C10H12FN6O3/c11-4-6(19)3(1-18)20-9(4)17-2-14-5-7(12)15-10(13)16-8(5)17/h2-4,6,9,18H,1H2,(H4,12,13,15,16)/q-1/t3-,4+,6-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=20.438 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 283.243 g/mol | logS: -1.88305 | SlogP: -0.467 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.05384 | Sterimol/B1: 2.57694 | Sterimol/B2: 2.80157 | Sterimol/B3: 3.39479 | |||
| Sterimol/B4: 6.5509 | Sterimol/L: 13.2962 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 457.482 | Positive charged surface: 312.939 | Negative charged surface: 144.543 | Volume: 229.375 | |||
| Hydrophobic surface: 147.109 | Hydrophilic surface: 310.373 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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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