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| SMILES: | FC1C([O-])C(OC(CO)C1O)N1N=CC(=O)NC1=O |
| InChI: | InChI=1/C9H11FN3O6/c10-5-6(16)3(2-14)19-8(7(5)17)13-9(18)12-4(15)1-11-13/h1,3,5-8,14,16H,2H2,(H,12,15,18)/q-1/t3-,5+,6+,7-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.9735 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 276.2 g/mol | logS: -0.23353 | SlogP: -1.8408 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.193287 | Sterimol/B1: 2.54634 | Sterimol/B2: 4.56602 | Sterimol/B3: 5.0743 | |||
| Sterimol/B4: 5.6671 | Sterimol/L: 12.3038 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 428.774 | Positive charged surface: 245.665 | Negative charged surface: 183.109 | Volume: 210.25 | |||
| Hydrophobic surface: 134.511 | Hydrophilic surface: 294.263 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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